Pd–Zr phases

11 phases (tier A 6, tier C 2, liquid 1, needs_review 2); 11 stable in a calculated diagram. Structure types are assigned only when the stored evidence supports an assignment under the stated tier rules (tier A: standard phase name; tier B: unique Materials Project + OQMD on-hull match, DFT-supported; tier C: one structure stated by the assessment's crystallographic table, assessor-stated); other phases list candidates and are marked needs_review. Stability is from phase diagrams calculated with pycalphad from the SGTE binary collection (evidence class: model).

Data: interactive registry · full JSON · Pd–Zr system page · Markdown · field reference

Phases of the Pd–Zr system (11)
Phase	Structure	Basis	Stability (calculated)	TDB models
BCC_A2 phase:pd-zr:bcc-a2	W · A2 · cI2 · Im-3m (229)	tier A: standard phase name	stable in 1 of 1 calculated diagram(s): 1033.15–3999.1 K, x(Zr) 0.88596–1	1
FCC_A1 phase:pd-zr:fcc-a1	Cu · A1 · cF4 · Fm-3m (225)	tier A: standard phase name	stable in 1 of 1 calculated diagram(s): 300–1852.81 K, x(Zr) 0–0.13582	1
HCP_A3 phase:pd-zr:hcp-a3	Mg · A3 · hP2 · P6_3/mmc (194)	tier A: standard phase name	stable in 1 of 1 calculated diagram(s): 300–1138.99 K, x(Zr) 0.9925–1	1
LIQUID phase:pd-zr:liquid	liquid	liquid	stable in 1 of 1 calculated diagram(s): 1342.47–4000 K, x(Zr) 0–1	1
PD11ZR9 phase:pd-zr:pd11zr9	Ni11Zr9 · tP44 · P4/m (83)	tier C: assessor-stated (Hallstedt 2025 crystallographic table)	stable in 1 of 1 calculated diagram(s): 300–1260 K, x(Zr) 0.45–0.45	1
PD3ZR_D024 phase:pd-zr:pd3zr-d024	Ni3Ti · D0_24 · hP16 · P6_3/mmc (194)	tier A: standard phase name	stable in 1 of 1 calculated diagram(s): 300–2162.55 K, x(Zr) 0.18311–0.27053	1
PD4ZR3 phase:pd-zr:pd4zr3	Pd4Pu3 · hR14 · R-3 (148)	tier C: assessor-stated (Hallstedt 2025 crystallographic table)	stable in 1 of 1 calculated diagram(s): 300–1673.01 K, x(Zr) 0.42857–0.42857	1
PDZR_ALPHA phase:pd-zr:pdzr-alpha		needs_review	stable in 1 of 1 calculated diagram(s): 300–469.39 K, x(Zr) 0.5–0.5	1
PDZR_B2 phase:pd-zr:pdzr-b2	CsCl · B2 · cP2 · Pm-3m (221)	tier A: standard phase name	stable in 1 of 1 calculated diagram(s): 300–1872.83 K, x(Zr) 0.46881–0.5944	1
PDZR_B33 phase:pd-zr:pdzr-b33	CrB · B33 · oC8 · Cmcm (63)	tier A: standard phase name	stable in 1 of 1 calculated diagram(s): 469.39–903.06 K, x(Zr) 0.5–0.5	1
PDZRM phase:pd-zr:pdzrm		needs_review	stable in 1 of 1 calculated diagram(s): 300–1883.16 K, x(Zr) 0.33334–0.66667	1

BCC_A2 (Pd–Zr)

Id: phase:pd-zr:bcc-a2; status assigned
Structure: W · A2 · cI2 · Im-3m (229); type st:a2-w-ci2; tier A: standard phase name; confidence high
Stability: stable in 1 of 1 calculated diagram(s): 1033.15–3999.1 K, x(Zr) 0.88596–1
Literature: 0 values (0 accepted) from 0 papers
Interactive: phase registry entry

Names (2): corpus: corpus:phase:pd-zr:bcc-a2
tdb: tdb:PdZr-03Du.tdb:BCC_A2

TDB models of BCC_A2 (1): PHASE and CONSTITUENT statements as written

PdZr-03Du.tdb: BCC_A2, type code %B, sha256 3c13287a6b36d5e1…

39: PHASE BCC_A2 %B 2 1 3 !
40: CONST BCC_A2 : PD ZR% : VA : !

Example references (1 of 1; assessments first):

doi:10.3139/146.030864 Z. Du, Z. Metallkd., 94, 864-70(2003).
assessment that models this phase

FCC_A1 (Pd–Zr)

Id: phase:pd-zr:fcc-a1; status assigned
Structure: Cu · A1 · cF4 · Fm-3m (225); type st:a1-cu-cf4; tier A: standard phase name; confidence high
Stability: stable in 1 of 1 calculated diagram(s): 300–1852.81 K, x(Zr) 0–0.13582
Literature: 0 values (0 accepted) from 0 papers
Interactive: phase registry entry

Names (2): corpus: corpus:phase:pd-zr:fcc-a1
tdb: tdb:PdZr-03Du.tdb:FCC_A1

TDB models of FCC_A1 (1): PHASE and CONSTITUENT statements as written

PdZr-03Du.tdb: FCC_A1, type code %A, sha256 3c13287a6b36d5e1…

34: PHASE FCC_A1 %A 2 1 1 !
35: CONST FCC_A1 : PD% ZR : VA : !

Example references (1 of 1; assessments first):

doi:10.3139/146.030864 Z. Du, Z. Metallkd., 94, 864-70(2003).
assessment that models this phase

HCP_A3 (Pd–Zr)

Id: phase:pd-zr:hcp-a3; status assigned
Structure: Mg · A3 · hP2 · P6_3/mmc (194); type st:a3-mg-hp2; tier A: standard phase name; confidence high
Stability: stable in 1 of 1 calculated diagram(s): 300–1138.99 K, x(Zr) 0.9925–1
Literature: 0 values (0 accepted) from 0 papers
Interactive: phase registry entry

Names (2): corpus: corpus:phase:pd-zr:hcp-a3
tdb: tdb:PdZr-03Du.tdb:HCP_A3

TDB models of HCP_A3 (1): PHASE and CONSTITUENT statements as written

PdZr-03Du.tdb: HCP_A3, type code %A, sha256 3c13287a6b36d5e1…

44: PHASE HCP_A3 %A 2 1 0.5 !
45: CONST HCP_A3 : PD ZR% : VA : !

Example references (1 of 1; assessments first):

doi:10.3139/146.030864 Z. Du, Z. Metallkd., 94, 864-70(2003).
assessment that models this phase

LIQUID (Pd–Zr)

Id: phase:pd-zr:liquid; status assigned
Structure: liquid; type st:liquid; liquid; confidence high
Stability: stable in 1 of 1 calculated diagram(s): 1342.47–4000 K, x(Zr) 0–1
Literature: 0 values (0 accepted) from 0 papers
Interactive: phase registry entry

Names (2): corpus: corpus:phase:pd-zr:liquid
tdb: tdb:PdZr-03Du.tdb:LIQUID

TDB models of LIQUID (1): PHASE and CONSTITUENT statements as written

PdZr-03Du.tdb: LIQUID, type code %, sha256 3c13287a6b36d5e1…

29: PHASE LIQUID:L % 1 1 !
30: CONST LIQUID:L : PD ZR : !

Example references (1 of 1; assessments first):

doi:10.3139/146.030864 Z. Du, Z. Metallkd., 94, 864-70(2003).
assessment that models this phase

PD11ZR9 (Pd–Zr)

Id: phase:pd-zr:pd11zr9; status assigned
Structure: Ni11Zr9 · tP44 · P4/m (83); type st:ni11zr9-tp44; tier C: assessor-stated (Hallstedt 2025 crystallographic table); confidence assessor-stated
Structure source: B. Hallstedt, The SGTE collection of binary datasets, Calphad 89 (2025) 102833, supplementary crystallographic table (mmc2) doi:10.1016/j.calphad.2025.102833
Caveat: not certain from the name or DFT alone (no_on_hull_entry_in_both, no_structure_token); structure as stated in the SGTE crystallographic table for this phase name and system
Stoichiometry: Pd 0.5500, Zr 0.4500
Stability: stable in 1 of 1 calculated diagram(s): 300–1260 K, x(Zr) 0.45–0.45
Literature: 0 values (0 accepted) from 0 papers
Interactive: phase registry entry

Names (2): corpus: corpus:phase:pd-zr:pd11zr9
tdb: tdb:PdZr-03Du.tdb:PD11ZR9

TDB models of PD11ZR9 (1): PHASE and CONSTITUENT statements as written

PdZr-03Du.tdb: PD11ZR9, type code %, sha256 3c13287a6b36d5e1…

66: PHASE PD11ZR9 % 2 11 9 !
67: CONST PD11ZR9 : PD : ZR : !

Example references (1 of 1; assessments first):

doi:10.3139/146.030864 Z. Du, Z. Metallkd., 94, 864-70(2003).
assessment that models this phase

PD3ZR_D024 (Pd–Zr)

Id: phase:pd-zr:pd3zr-d024; status assigned
Structure: Ni3Ti · D0_24 · hP16 · P6_3/mmc (194); type st:d0-24-ni3ti-hp16; tier A: standard phase name; confidence high
Caveat: partitioned order/disorder model in PdZr-03Du.tdb also describes the disordered state
Stability: stable in 1 of 1 calculated diagram(s): 300–2162.55 K, x(Zr) 0.18311–0.27053
Literature: 0 values (0 accepted) from 0 papers
Interactive: phase registry entry

Names (2): corpus: corpus:phase:pd-zr:pd3zr-d024
tdb: tdb:PdZr-03Du.tdb:PD3ZR_D024

TDB models of PD3ZR_D024 (1): PHASE and CONSTITUENT statements as written

PdZr-03Du.tdb: PD3ZR_D024, type code %, sha256 3c13287a6b36d5e1…

49: PHASE PD3ZR_D024 % 2 3 1 !
50: CONST PD3ZR_D024 : PD% ZR : PD ZR% : !

Example references (1 of 1; assessments first):

doi:10.3139/146.030864 Z. Du, Z. Metallkd., 94, 864-70(2003).
assessment that models this phase

PD4ZR3 (Pd–Zr)

Id: phase:pd-zr:pd4zr3; status assigned
Structure: Pd4Pu3 · hR14 · R-3 (148); type st:pd4pu3-hr14; tier C: assessor-stated (Hallstedt 2025 crystallographic table); confidence assessor-stated
Structure source: B. Hallstedt, The SGTE collection of binary datasets, Calphad 89 (2025) 102833, supplementary crystallographic table (mmc2) doi:10.1016/j.calphad.2025.102833
Caveat: not certain from the name or DFT alone (no_on_hull_entry_in_both, no_structure_token); structure as stated in the SGTE crystallographic table for this phase name and system
Stoichiometry: Pd 0.5714, Zr 0.4286
Stability: stable in 1 of 1 calculated diagram(s): 300–1673.01 K, x(Zr) 0.42857–0.42857
Literature: 0 values (0 accepted) from 0 papers
Interactive: phase registry entry

Names (2): corpus: corpus:phase:pd-zr:pd4zr3
tdb: tdb:PdZr-03Du.tdb:PD4ZR3

TDB models of PD4ZR3 (1): PHASE and CONSTITUENT statements as written

PdZr-03Du.tdb: PD4ZR3, type code %, sha256 3c13287a6b36d5e1…

61: PHASE PD4ZR3 % 2 4 3 !
62: CONST PD4ZR3 : PD : ZR : !

Example references (1 of 1; assessments first):

doi:10.3139/146.030864 Z. Du, Z. Metallkd., 94, 864-70(2003).
assessment that models this phase

PDZR_ALPHA (Pd–Zr)

Id: phase:pd-zr:pdzr-alpha; status needs_review
No structure assigned. Why: no_structure_token; polymorph_family:other phases of this system have the same composition
Candidate (dft_mp): Cmcm (63) — on-hull MP ZrPd at x(ZR)=0.5000
Candidate (dft_oqmd): P21/m (11) — on-hull OQMD Pd1 Zr1 at x(ZR)=0.5000
Candidate (sgte_mmc2): (PdZr-alpha) — Hallstedt 2025 mmc2 row for PDZR_ALPHA: PdZr-alpha
Stoichiometry: Pd 0.5000, Zr 0.5000
Stability: stable in 1 of 1 calculated diagram(s): 300–469.39 K, x(Zr) 0.5–0.5
Literature: 0 values (0 accepted) from 0 papers
Interactive: phase registry entry

Names (2): corpus: corpus:phase:pd-zr:pdzr-alpha
tdb: tdb:PdZr-03Du.tdb:PDZR_ALPHA

TDB models of PDZR_ALPHA (1): PHASE and CONSTITUENT statements as written

PdZr-03Du.tdb: PDZR_ALPHA, type code %, sha256 3c13287a6b36d5e1…

71: PHASE PDZR_ALPHA % 2 1 1 !
72: CONST PDZR_ALPHA : PD : ZR : !

Example references (1 of 1; assessments first):

doi:10.3139/146.030864 Z. Du, Z. Metallkd., 94, 864-70(2003).
assessment that models this phase

PDZR_B2 (Pd–Zr)

Id: phase:pd-zr:pdzr-b2; status assigned
Structure: CsCl · B2 · cP2 · Pm-3m (221); type st:b2-cscl-cp2; tier A: standard phase name; confidence high
Stability: stable in 1 of 1 calculated diagram(s): 300–1872.83 K, x(Zr) 0.46881–0.5944
Literature: 0 values (0 accepted) from 0 papers
Interactive: phase registry entry

Names (2): corpus: corpus:phase:pd-zr:pdzr-b2
tdb: tdb:PdZr-03Du.tdb:PDZR_B2

TDB models of PDZR_B2 (1): PHASE and CONSTITUENT statements as written

PdZr-03Du.tdb: PDZR_B2, type code %, sha256 3c13287a6b36d5e1…

81: PHASE PDZR_B2 % 2 1 1 !
82: CONST PDZR_B2 : PD% VA : PD ZR% : !

Example references (1 of 1; assessments first):

doi:10.3139/146.030864 Z. Du, Z. Metallkd., 94, 864-70(2003).
assessment that models this phase

PDZR_B33 (Pd–Zr)

Id: phase:pd-zr:pdzr-b33; status assigned
Structure: CrB · B33 · oC8 · Cmcm (63); type st:b33-crb-oc8; tier A: standard phase name; confidence high
Stoichiometry: Pd 0.5000, Zr 0.5000
Stability: stable in 1 of 1 calculated diagram(s): 469.39–903.06 K, x(Zr) 0.5–0.5
Literature: 0 values (0 accepted) from 0 papers
Interactive: phase registry entry

Names (2): corpus: corpus:phase:pd-zr:pdzr-b33
tdb: tdb:PdZr-03Du.tdb:PDZR_B33

TDB models of PDZR_B33 (1): PHASE and CONSTITUENT statements as written

PdZr-03Du.tdb: PDZR_B33, type code %, sha256 3c13287a6b36d5e1…

76: PHASE PDZR_B33 % 2 1 1 !
77: CONST PDZR_B33 : PD : ZR : !

Example references (1 of 1; assessments first):

doi:10.3139/146.030864 Z. Du, Z. Metallkd., 94, 864-70(2003).
assessment that models this phase

PDZRM (Pd–Zr)

Id: phase:pd-zr:pdzrm; status needs_review
No structure assigned. Why: name_has_descriptive_tokens:PDZRM; no_structure_token; sgte_mmc2_rows_disagree
Candidate (dft_mp): I4/mmm (139) — on-hull MP Zr2Pd at x(ZR)=0.6667
Candidate (dft_mp): Cmcm (63) — on-hull MP ZrPd at x(ZR)=0.5000
Candidate (dft_oqmd): P21/m (11) — on-hull OQMD Pd1 Zr1 at x(ZR)=0.5000
Candidate (dft_oqmd): P4mm (99) — on-hull OQMD Pd1 Zr2 at x(ZR)=0.6667
Candidate (dft_oqmd): Cmca (64) — on-hull OQMD Pd10 Zr7 at x(ZR)=0.4118
Candidate (sgte_mmc2): MoSi2 · C11_b · tI6 · I4/mmm (139) — Hallstedt 2025 mmc2 row for PDZRM: Pd2Zr (see also CuZr2)
Candidate (sgte_mmc2): CuZr2 · tI6 · I4/mmm (139) — Hallstedt 2025 mmc2 row for PDZRM: PdZr2 (see also MoSi2)
Candidate (tdb_comment): — PdZr-03Du.tdb: 'Prototype MoSi2, both Pd2Zr and PdZr2'
Stability: stable in 1 of 1 calculated diagram(s): 300–1883.16 K, x(Zr) 0.33334–0.66667
Literature: 0 values (0 accepted) from 0 papers
Interactive: phase registry entry

Names (2): corpus: corpus:phase:pd-zr:pdzrm
tdb: tdb:PdZr-03Du.tdb:PDZRM

TDB models of PDZRM (1): PHASE and CONSTITUENT statements as written

PdZr-03Du.tdb: PDZRM, type code %, sha256 3c13287a6b36d5e1…

56: PHASE PDZRM % 3 1 1 1 !
57: CONST PDZRM : PD : ZR : PD ZR : !

Example references (1 of 1; assessments first):

doi:10.3139/146.030864 Z. Du, Z. Metallkd., 94, 864-70(2003).
assessment that models this phase

Please cite

R. Arróyave, J. Saal, D. Shin, ORCHID-Registry: phase registry of binary systems (version 2026.10; Version 1, machine-extracted), Zenodo (2026). doi:10.5281/zenodo.23735970
R. Arróyave, J. Saal, D. Shin, ORCHID data: umbrella record of the ORCHID datasets (version 2026.10; Version 1, machine-extracted), Zenodo (2026). doi:10.5281/zenodo.23736065

Also cite B. Hallstedt, The SGTE collection of binary datasets, Calphad 89 (2025) 102833, https://doi.org/10.1016/j.calphad.2025.102833 (CC BY 4.0), and the original assessment named in each file; A. Jain et al., The Materials Project: A materials genome approach to accelerating materials innovation, APL Materials 1 (2013) 011002, https://doi.org/10.1063/1.4812323 (CC BY 4.0); J. E. Saal et al., JOM 65 (2013) 1501, https://doi.org/10.1007/s11837-013-0755-4 and S. Kirklin et al., npj Comput. Mater. 1 (2015) 15010, https://doi.org/10.1038/npjcompumats.2015.10 (CC BY 4.0); the original source of every value you use (paper_citation / paper_doi, and cited_dois for values the paper cites from earlier work). Version 1, machine-extracted: values were read by language-model readers constrained to quote their source and checked automatically, and the release was then audited on the printed pages by adversarial audits, an independent second review of fit-facing records and a preliminary human review of a frozen sample. Flags such as accepted and ESPEI-ready record screening results, not certification; known issues are listed in the release notes.

@misc{orchid_phase_registry_2026,
  author    = {Arr{\'o}yave, Raymundo and Saal, James and Shin, Dongwon},
  title     = {{ORCHID-Registry: phase registry of binary systems}},
  version   = {2026.10},
  publisher = {Zenodo},
  year      = {2026},
  doi       = {10.5281/zenodo.23735970},
  url       = {https://doi.org/10.5281/zenodo.23735970},
  note      = {Version 1, machine-extracted}
}

@misc{orchid_data_2026,
  author    = {Arr{\'o}yave, Raymundo and Saal, James and Shin, Dongwon},
  title     = {{ORCHID data: umbrella record of the ORCHID datasets}},
  version   = {2026.10},
  publisher = {Zenodo},
  year      = {2026},
  doi       = {10.5281/zenodo.23736065},
  url       = {https://doi.org/10.5281/zenodo.23736065},
  note      = {Version 1, machine-extracted}
}