H–Zr system

115 accepted literature values from 3 paper(s) (experimental 1, model 65, DFT 49); 0 calculated phase diagram(s). 1 further extracted value(s) not accepted by the reader-agreement checks are only in the JSON/CSV.

Data: JSON · CSV · interactive explorer · phases (9) · papers (bibliography) · Markdown

Accepted values by evidence class
Evidence classValues
experimental1
model65
DFT49
Accepted values by property group
Property groupValues
invariant reaction2
formation17
activity / EMF / Gibbs energy50
crystal structure46

Convex hulls: Materials Project DFT hull · OQMD DFT hull · CALPHAD hull ZrH-00Koe · CALPHAD hull ZrH-07Uki · CALPHAD hull ZrH-97Ans-LB · CALPHAD hull ZrH-99Dup

Invariant reactions (literature)

Invariant reactions reported in the literature for the H–Zr system (2)
T (K)Reaction / phasesCompositions (mole fraction)ClassSourceLocationQuote
820eutectoid: bcc -> hcp + fccbcc: Zr 0.625; hcp: Zr 0.941; fcc: Zr 0.433experimental[1] Königsberger 2000
cites Zuzek 1990 doi
Table 3, p. 2, row 2
report
818.31eutectoid: bcc -> hcp + fccbcc: Zr 0.673; hcp: Zr 0.942; fcc: Zr 0.426model[1] Königsberger 2000Table 3, p. 2, row 1
report

Formation enthalpies

Literature values in kJ/mol-atom where the per-atom basis is known. DFT columns: the lowest-energy entry at the same composition (Materials Project 2026.04.13, OQMD v1.8; different energy references, never averaged), from dft_parity.json.

Enthalpies of formation, H–Zr system (17)
PhaseCompoundValueT (K)ClassMP DFT (kJ/mol-atom)OQMD DFT (kJ/mol-atom)SourceLocationQuote
α-28 kJ/mol (basis unstated)DFT[2] Ukita 2007Table 1, p. 4, row 57
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α-19.58 kJ/mol (basis unstated)DFT[2] Ukita 2007Table 1, p. 4, row 55
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α-10.18 kJ/mol (basis unstated)DFT[2] Ukita 2007Table 1, p. 4, row 54
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α-3.543 kJ/mol (basis unstated)DFT[2] Ukita 2007Table 1, p. 4, row 59
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β-54.2 kJ/mol (basis unstated)DFT[2] Ukita 2007Table 1, p. 4, row 63
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β-40.7 kJ/mol (basis unstated)DFT[2] Ukita 2007Table 1, p. 4, row 62
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β-32.6 kJ/mol (basis unstated)DFT[2] Ukita 2007Table 1, p. 4, row 64
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β-19.3 kJ/mol (basis unstated)DFT[2] Ukita 2007Table 1, p. 4, row 61
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β-8.6 kJ/mol (basis unstated)DFT[2] Ukita 2007Table 1, p. 4, row 65
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γ-ZrH-41.4 kJ/mol-atom0DFT[3] Zhong 2012Table 3, p. 2, row 1
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γ-ZrH-41.24 kJ/mol (basis unstated)model[2] Ukita 2007Table 2, p. 5, row 4
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δ-ZrH2ZrH2-56.83 kJ/mol-atommodel-64.62 (mp-aaaabjyc)-53.846 (oqmd-18857)[3] Zhong 2012
cites Dupin 1999 doi
Table 3, p. 2, row 4
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δ-ZrH2-54.76 kJ/mol-atom0DFT[3] Zhong 2012Table 3, p. 2, row 5
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δ-ZrH2-54 kJ/mol (basis unstated)model[2] Ukita 2007Table 2, p. 5, row 5
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ε-ZrH2ZrH2-56.07 kJ/mol-atommodel-64.62 (mp-aaaabjyc)-53.846 (oqmd-18857)[3] Zhong 2012
cites Dupin 1999 doi
Table 3, p. 2, row 2
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ε-ZrH2-55.72 kJ/mol-atom0DFT[3] Zhong 2012Table 3, p. 2, row 3
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ε-ZrH2-54.88 kJ/mol (basis unstated)model[2] Ukita 2007Table 2, p. 5, row 6
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Other properties

Activity / EMF / Gibbs energy (50)

Activity / EMF / Gibbs energy, H–Zr system
PropertyValueT (K)Phases / compositionClassSourceLocationQuote
Activity
printed: aγ-ZrH
1 1400γ-ZrH
alloy: Zr 0.5
model[3] Zhong 2012Table 6, p. 3, row 1
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Activity
printed: aδ-ZrH2-x
0.11 1400δ-ZrH2-xmodel[3] Zhong 2012Table 5, p. 3, row 1
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Activity
printed: a_ε-ZrH2
0.11 1400ε-ZrH2
alloy: Zr 0.333333
model[3] Zhong 2012Table 4, p. 3, row 1
report
Activity
printed: aγ-ZrH
1 1450γ-ZrH
alloy: Zr 0.5
model[3] Zhong 2012Table 6, p. 3, row 2
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Activity
printed: aδ-ZrH2-x
0.15 1450δ-ZrH2-xmodel[3] Zhong 2012Table 5, p. 3, row 2
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Activity
printed: a_ε-ZrH2
0.15 1450ε-ZrH2
alloy: Zr 0.333333
model[3] Zhong 2012Table 4, p. 3, row 2
report
Activity
printed: aγ-ZrH
1 1500γ-ZrH
alloy: Zr 0.5
model[3] Zhong 2012Table 6, p. 3, row 3
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Activity
printed: aδ-ZrH2-x
0.18 1500δ-ZrH2-xmodel[3] Zhong 2012Table 5, p. 3, row 3
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Activity
printed: a_ε-ZrH2
0.18 1500ε-ZrH2
alloy: Zr 0.333333
model[3] Zhong 2012Table 4, p. 3, row 3
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Activity
printed: aγ-ZrH
1 1550γ-ZrH
alloy: Zr 0.5
model[3] Zhong 2012Table 6, p. 3, row 4
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Activity
printed: aδ-ZrH2-x
0.21 1550δ-ZrH2-xmodel[3] Zhong 2012Table 5, p. 3, row 4
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Activity
printed: a_ε-ZrH2
0.21 1550ε-ZrH2
alloy: Zr 0.333333
model[3] Zhong 2012Table 4, p. 3, row 4
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Activity
printed: aγ-ZrH
1 1600γ-ZrH
alloy: Zr 0.5
model[3] Zhong 2012Table 6, p. 3, row 5
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Activity
printed: aδ-ZrH2-x
0.24 1600δ-ZrH2-xmodel[3] Zhong 2012Table 5, p. 3, row 5
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Activity
printed: a_ε-ZrH2
0.24 1600ε-ZrH2
alloy: Zr 0.333333
model[3] Zhong 2012Table 4, p. 3, row 5
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Activity
printed: aγ-ZrH
1 1650γ-ZrH
alloy: Zr 0.5
model[3] Zhong 2012Table 6, p. 3, row 6
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Activity
printed: aδ-ZrH2-x
0.27 1650δ-ZrH2-xmodel[3] Zhong 2012Table 5, p. 3, row 6
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Activity
printed: a_ε-ZrH2
0.27 1650ε-ZrH2
alloy: Zr 0.333333
model[3] Zhong 2012Table 4, p. 3, row 6
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Activity Zr
printed: aZr
1 1400UNKNOWNmodel[3] Zhong 2012Table 5, p. 3, row 1
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Activity Zr
printed: aZr
1 1400UNKNOWNmodel[3] Zhong 2012Table 6, p. 3, row 1
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Activity Zr
printed: aZr
1 1450UNKNOWNmodel[3] Zhong 2012Table 6, p. 3, row 2
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Activity Zr
printed: aZr
1 1450UNKNOWNmodel[3] Zhong 2012Table 5, p. 3, row 2
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Activity Zr
printed: aZr
1 1500UNKNOWNmodel[3] Zhong 2012Table 5, p. 3, row 3
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Activity Zr
printed: aZr
1 1500UNKNOWNmodel[3] Zhong 2012Table 6, p. 3, row 3
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Activity Zr
printed: aZr
1 1550UNKNOWNmodel[3] Zhong 2012Table 6, p. 3, row 4
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Activity Zr
printed: aZr
1 1550UNKNOWNmodel[3] Zhong 2012Table 5, p. 3, row 4
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Activity Zr
printed: a_Zr
0.99 1550UNKNOWNmodel[3] Zhong 2012Table 4, p. 3, row 4
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Activity Zr
printed: aZr
0.99 1600UNKNOWNmodel[3] Zhong 2012Table 5, p. 3, row 5
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Activity Zr
printed: aZr
0.99 1600UNKNOWNmodel[3] Zhong 2012Table 6, p. 3, row 5
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Activity Zr
printed: aZr
0.99 1650UNKNOWNmodel[3] Zhong 2012Table 5, p. 3, row 6
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Activity Zr
printed: aZr
0.99 1650UNKNOWNmodel[3] Zhong 2012Table 6, p. 3, row 6
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Activity Zr
printed: a_Zr
0.98 1650UNKNOWNmodel[3] Zhong 2012Table 4, p. 3, row 6
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Gibbs energy
printed: G0(ZrH)
-70801.3 unknown400γ-ZrH
alloy: Zr 0.5
model[3] Zhong 2012Table 6, p. 3, row 1
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Gibbs energy
printed: G0(δ-ZrH2-x)
-107087 unknown400δ-ZrH2-xmodel[3] Zhong 2012Table 5, p. 3, row 1
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Gibbs energy
printed: G0(ε-ZrH2)
-130607 unknown400ε-ZrH2
alloy: Zr 0.333333
model[3] Zhong 2012Table 4, p. 3, row 1
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Gibbs energy
printed: G0(ZrH)
-73207 unknown450γ-ZrH
alloy: Zr 0.5
model[3] Zhong 2012Table 6, p. 3, row 2
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Gibbs energy
printed: G0(δ-ZrH2-x)
-108737 unknown450δ-ZrH2-xmodel[3] Zhong 2012Table 5, p. 3, row 2
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Gibbs energy
printed: G0(ε-ZrH2)
-131665 unknown450ε-ZrH2
alloy: Zr 0.333333
model[3] Zhong 2012Table 4, p. 3, row 2
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Gibbs energy
printed: G0(ZrH)
-75848.6 unknown500γ-ZrH
alloy: Zr 0.5
model[3] Zhong 2012Table 6, p. 3, row 3
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Gibbs energy
printed: G0(δ-ZrH2-x)
-110617 unknown500δ-ZrH2-xmodel[3] Zhong 2012Table 5, p. 3, row 3
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Gibbs energy
printed: G0(ε-ZrH2)
-132506 unknown500ε-ZrH2
alloy: Zr 0.333333
model[3] Zhong 2012Table 4, p. 3, row 3
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Gibbs energy
printed: G0(ZrH)
-78704.9 unknown550γ-ZrH
alloy: Zr 0.5
model[3] Zhong 2012Table 6, p. 3, row 4
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Gibbs energy
printed: G0(δ-ZrH2-x)
-112678 unknown550δ-ZrH2-xmodel[3] Zhong 2012Table 5, p. 3, row 4
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Gibbs energy
printed: G0(ε-ZrH2)
-133049 unknown550ε-ZrH2
alloy: Zr 0.333333
model[3] Zhong 2012Table 4, p. 3, row 4
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Gibbs energy
printed: G0(ZrH)
-81758.7 unknown600γ-ZrH
alloy: Zr 0.5
model[3] Zhong 2012Table 6, p. 3, row 5
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Gibbs energy
printed: G0(δ-ZrH2-x)
-114873 unknown600δ-ZrH2-xmodel[3] Zhong 2012Table 5, p. 3, row 5
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Gibbs energy
printed: G0(ε-ZrH2)
-133218 unknown600ε-ZrH2
alloy: Zr 0.333333
model[3] Zhong 2012Table 4, p. 3, row 5
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Gibbs energy
printed: G0(ZrH)
-84995.6 unknown650γ-ZrH
alloy: Zr 0.5
model[3] Zhong 2012Table 6, p. 3, row 6
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Gibbs energy
printed: G0(δ-ZrH2-x)
-117152 unknown650δ-ZrH2-xmodel[3] Zhong 2012Table 5, p. 3, row 6
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Gibbs energy
printed: G0(ε-ZrH2)
-132953 unknown650ε-ZrH2
alloy: Zr 0.333333
model[3] Zhong 2012Table 4, p. 3, row 6
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Crystal structure (46)

Crystal structure, H–Zr system
PropertyValueT (K)Phases / compositionClassSourceLocationQuote
Lattice a
printed: lattice parameter a
11.726 Åα
alloy: H 0.2, Zr 0.8
DFT[2] Ukita 2007Table 1, p. 4, row 54
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Lattice a
printed: lattice parameter a
11.115 Åα
alloy: H 0.333, Zr 0.667
DFT[2] Ukita 2007Table 1, p. 4, row 55
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Lattice a
printed: lattice parameter a
3.341 Åα
alloy: H 0.5, Zr 0.5
DFT[2] Ukita 2007Table 1, p. 4, row 57
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Lattice a
printed: lattice parameter a
4.138 Åβ
alloy: H 0.5, Zr 0.5
DFT[2] Ukita 2007Table 1, p. 4, row 62
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Lattice a
printed: lattice parameter a
6.474 Åβ
alloy: H 0.8, Zr 0.2
DFT[2] Ukita 2007Table 1, p. 4, row 65
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Lattice a
printed: lattice parameter a
5.317 Åβ
alloy: H 0.333, Zr 0.667
DFT[2] Ukita 2007Table 1, p. 4, row 61
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Lattice a
printed: lattice parameter a
4.586 Åγ-ZrH
alloy: Zr 0.5
model[2] Ukita 2007Table 2, p. 5, row 4
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Lattice a
printed: a
4.777 Åδ-ZrH2
alloy: Zr 0.333333
model[2] Ukita 2007Table 2, p. 5, row 5
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Lattice a
printed: lattice parameter a
3.536 Åε-ZrH2
alloy: Zr 0.333333
model[2] Ukita 2007Table 2, p. 5, row 6
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Lattice b
printed: lattice parameter b
3.242 Åα
alloy: H 0.2, Zr 0.8
DFT[2] Ukita 2007Table 1, p. 4, row 54
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Lattice b
printed: lattice parameter b
3.251 Åα
alloy: H 0.333, Zr 0.667
DFT[2] Ukita 2007Table 1, p. 4, row 55
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Lattice b
printed: lattice parameter b
5.35 Åα
alloy: H 0.5, Zr 0.5
DFT[2] Ukita 2007Table 1, p. 4, row 57
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Lattice b
printed: lattice parameter b
4.947 Åβ
alloy: H 0.5, Zr 0.5
DFT[2] Ukita 2007Table 1, p. 4, row 62
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Lattice b
printed: lattice parameter b
3.83 Åβ
alloy: H 0.8, Zr 0.2
DFT[2] Ukita 2007Table 1, p. 4, row 65
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Lattice b
printed: lattice parameter b
3.539 Åβ
alloy: H 0.333, Zr 0.667
DFT[2] Ukita 2007Table 1, p. 4, row 61
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Lattice b
printed: b
4.586 Åγ-ZrH
alloy: Zr 0.5
model[2] Ukita 2007Table 2, p. 5, row 4
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Lattice b
printed: b
4.777 Åδ-ZrH2
alloy: Zr 0.333333
model[2] Ukita 2007Table 2, p. 5, row 5
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Lattice b
printed: b
3.536 Åε-ZrH2
alloy: Zr 0.333333
model[2] Ukita 2007Table 2, p. 5, row 6
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Lattice c
printed: lattice parameter c
5.585 Åα
alloy: H 0.2, Zr 0.8
DFT[2] Ukita 2007Table 1, p. 4, row 54
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Lattice c
printed: lattice parameter c
6.29 Åα
alloy: H 0.667, Zr 0.333
DFT[2] Ukita 2007Table 1, p. 4, row 59
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Lattice c
printed: lattice parameter c
5.453 Åα
alloy: H 0.333, Zr 0.667
DFT[2] Ukita 2007Table 1, p. 4, row 55
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Lattice c
printed: lattice parameter c
5.49 Åα
alloy: H 0.5, Zr 0.5
DFT[2] Ukita 2007Table 1, p. 4, row 57
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Lattice c
printed: lattice parameter c
5.041 Åβ
alloy: H 0.5, Zr 0.5
DFT[2] Ukita 2007Table 1, p. 4, row 62
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Lattice c
printed: lattice parameter c
4.337 Åβ
alloy: H 0.667, Zr 0.333
DFT[2] Ukita 2007Table 1, p. 4, row 63
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Lattice c
printed: lattice parameter c
5.542 Åβ
alloy: H 0.8, Zr 0.2
DFT[2] Ukita 2007Table 1, p. 4, row 65
report
Lattice c
printed: lattice parameter c
5.251 Åβ
alloy: H 0.333, Zr 0.667
DFT[2] Ukita 2007Table 1, p. 4, row 61
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Lattice c
printed: lattice parameter c
4.948 Åγ-ZrH
alloy: Zr 0.5
model[2] Ukita 2007Table 2, p. 5, row 4
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Lattice c
printed: c
4.777 Åδ-ZrH2
alloy: Zr 0.333333
model[2] Ukita 2007Table 2, p. 5, row 5
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Lattice c
printed: lattice parameter c
4.44 Åε-ZrH2
alloy: Zr 0.333333
model[2] Ukita 2007Table 2, p. 5, row 6
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lattice unspecified axis
printed: α
90 °α
alloy: H 0.2, Zr 0.8
DFT[2] Ukita 2007Table 1, p. 4, row 54
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lattice unspecified axis
printed: β
117.04 °α
alloy: H 0.2, Zr 0.8
DFT[2] Ukita 2007Table 1, p. 4, row 54
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lattice unspecified axis
printed: β
120 °α
alloy: H 0.667, Zr 0.333
DFT[2] Ukita 2007Table 1, p. 4, row 59
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lattice unspecified axis
printed: lattice parameter a=b
3.264 Åα
alloy: H 0.667, Zr 0.333
DFT[2] Ukita 2007Table 1, p. 4, row 59
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lattice unspecified axis
printed: α
90 °α
alloy: H 0.667, Zr 0.333
DFT[2] Ukita 2007Table 1, p. 4, row 59
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lattice unspecified axis
printed: β
103.09 °α
alloy: H 0.333, Zr 0.667
DFT[2] Ukita 2007Table 1, p. 4, row 55
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lattice unspecified axis
printed: α
90 °α
alloy: H 0.333, Zr 0.667
DFT[2] Ukita 2007Table 1, p. 4, row 55
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lattice unspecified axis
printed: α
90 °α
alloy: H 0.5, Zr 0.5
DFT[2] Ukita 2007Table 1, p. 4, row 57
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lattice unspecified axis
printed: lattice parameter a=b=c
3.84 Åβ
alloy: H 0.75, Zr 0.25
DFT[2] Ukita 2007Table 1, p. 4, row 64
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lattice unspecified axis
printed: α
90 °β
alloy: H 0.75, Zr 0.25
DFT[2] Ukita 2007Table 1, p. 4, row 64
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lattice unspecified axis
printed: α
90 °β
alloy: H 0.5, Zr 0.5
DFT[2] Ukita 2007Table 1, p. 4, row 62
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lattice unspecified axis
printed: lattice parameter a=b
3.554 Åβ
alloy: H 0.667, Zr 0.333
DFT[2] Ukita 2007Table 1, p. 4, row 63
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lattice unspecified axis
printed: α
90 °β
alloy: H 0.667, Zr 0.333
DFT[2] Ukita 2007Table 1, p. 4, row 63
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lattice unspecified axis
printed: α
90 °β
alloy: H 0.8, Zr 0.2
DFT[2] Ukita 2007Table 1, p. 4, row 65
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lattice unspecified axis
printed: β
111.23 °β
alloy: H 0.8, Zr 0.2
DFT[2] Ukita 2007Table 1, p. 4, row 65
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lattice unspecified axis
printed: α
90 °β
alloy: H 0.333, Zr 0.667
DFT[2] Ukita 2007Table 1, p. 4, row 61
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lattice unspecified axis
printed: β
87.96 °β
alloy: H 0.333, Zr 0.667
DFT[2] Ukita 2007Table 1, p. 4, row 61
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Sources

Reporting papers the values were read from (a value cited from another work names that work in its row).

  1. E. Königsberger, G. Eriksson, W.A. Oates, Optimisation of the thermodynamic properties of the Ti–H and Zr–H systems, Journal of Alloys and Compounds 299, 148-152 (2000). doi:10.1016/s0925-8388(99)00816-6
  2. Shusuke Ukita, Hiroshi Ohtani, Mitsuhiro Hasebe, Thermodynamic Analysis of the Ti-H and Zr-H Binary Phase Diagrams, J. Japan Inst. Metals 71, 721-729 (2007). doi:10.2320/jinstmet.71.721
  3. Yu Zhong, Digby D. Macdonald, Thermodynamics of the Zr–H binary system related to nuclear fuel sheathing and pressure tube hydriding, Journal of Nuclear Materials 423, 87-92 (2012). doi:10.1016/j.jnucmat.2012.01.016