Li–N phases

7 phases (tier A 3, tier B 1, liquid 1, gas 2); 5 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 · Li–N system page · Markdown · field reference

Phases of the Li–N system (7)
Phase	Structure	Basis	Stability (calculated)	TDB models
BCC_A2 phase:li-n:bcc-a2	W · A2 · cI2 · Im-3m (229)	tier A: standard phase name	stable in 1 of 1 calculated diagram(s): 300–1611.35 K, x(N) 0–0	1
FCC_A1 phase:li-n:fcc-a1	Cu · A1 · cF4 · Fm-3m (225)	tier A: standard phase name	not stable in 1 calculated diagram(s)	1
GAS phase:li-n:gas	gas	gas	stable in 1 of 1 calculated diagram(s): 301.14–2500 K, x(N) 0–1	1
HCP_A3 phase:li-n:hcp-a3	Mg · A3 · hP2 · P6_3/mmc (194)	tier A: standard phase name	not stable in 1 calculated diagram(s)	1
LI3N phase:li-n:li3n	Li3N · hP4 · P6/mmm (191)	tier B: DFT-supported (unique MP + OQMD match)	stable in 1 of 1 calculated diagram(s): 300–1081.92 K, x(N) 0.25–0.25	1
LIQUID phase:li-n:liquid	liquid	liquid	stable in 1 of 1 calculated diagram(s): 453.32–1616.12 K, x(N) 0–0.22069	1
N2GAS phase:li-n:n2gas	gas	gas	stable in 1 of 1 calculated diagram(s): 300–735 K, x(N) 1–1	1

BCC_A2 (Li–N)

Id: phase:li-n: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): 300–1611.35 K, x(N) 0–0
Literature: 0 values (0 accepted) from 0 papers
Interactive: phase registry entry

Names (2): corpus: corpus:phase:li-n:bcc-a2
tdb: tdb:LiN-05Fra-LB.tdb:BCC_A2

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

LiN-05Fra-LB.tdb: BCC_A2, type code %B, sha256 7dd01471c6b331e6…

35: PHASE BCC_A2 %B 2 1 3 !
36: CONST BCC_A2 : LI : N VA% : !

FCC_A1 (Li–N)

Id: phase:li-n:fcc-a1; status assigned
Structure: Cu · A1 · cF4 · Fm-3m (225); type st:a1-cu-cf4; tier A: standard phase name; confidence high
Stability: not stable in 1 calculated diagram(s)
Literature: 0 values (0 accepted) from 0 papers
Interactive: phase registry entry

Names (2): corpus: corpus:phase:li-n:fcc-a1
tdb: tdb:LiN-05Fra-LB.tdb:FCC_A1

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

LiN-05Fra-LB.tdb: FCC_A1, type code %A, sha256 7dd01471c6b331e6…

30: PHASE FCC_A1 %A 2 1 1 !
31: CONST FCC_A1 : LI : N VA% : !

GAS (Li–N)

Id: phase:li-n:gas; status assigned
Structure: gas; type st:gas; gas; confidence high
Stability: stable in 1 of 1 calculated diagram(s): 301.14–2500 K, x(N) 0–1
Literature: 0 values (0 accepted) from 0 papers
Interactive: phase registry entry

Names (2): corpus: corpus:phase:li-n:gas
tdb: tdb:LiN-05Fra-LB.tdb:GAS

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

LiN-05Fra-LB.tdb: GAS, type code %, sha256 7dd01471c6b331e6…

51: PHASE GAS:G % 1 1 !
52: CONST GAS:G : LI LI2 N2 : !

HCP_A3 (Li–N)

Id: phase:li-n: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: not stable in 1 calculated diagram(s)
Literature: 0 values (0 accepted) from 0 papers
Interactive: phase registry entry

Names (2): corpus: corpus:phase:li-n:hcp-a3
tdb: tdb:LiN-05Fra-LB.tdb:HCP_A3

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

LiN-05Fra-LB.tdb: HCP_A3, type code %, sha256 7dd01471c6b331e6…

40: PHASE HCP_A3 % 2 1 0.5 !
41: CONST HCP_A3 : LI : N VA% : !

LI3N (Li–N)

Id: phase:li-n:li3n; status assigned
Structure: Li3N · hP4 · P6/mmm (191); type st:li3n-hp4; tier B: DFT-supported (unique MP + OQMD match); confidence high
Stoichiometry: Li 0.7500, N 0.2500
Stability: stable in 1 of 1 calculated diagram(s): 300–1081.92 K, x(N) 0.25–0.25
Literature: 0 values (0 accepted) from 0 papers
Interactive: phase registry entry

Names (4): corpus: corpus:phase:li-n:li3n
mp: mp:mp-aaaaadip
oqmd: oqmd:oqmd-6431
tdb: tdb:LiN-05Fra-LB.tdb:LI3N

TDB models of LI3N (1): PHASE and CONSTITUENT statements as written

LiN-05Fra-LB.tdb: LI3N, type code %, sha256 7dd01471c6b331e6…

45: PHASE LI3N % 2 3 1 !
46: CONST LI3N : LI : N : !

LIQUID (Li–N)

Id: phase:li-n:liquid; status assigned
Structure: liquid; type st:liquid; liquid; confidence high
Stability: stable in 1 of 1 calculated diagram(s): 453.32–1616.12 K, x(N) 0–0.22069
Literature: 0 values (0 accepted) from 0 papers
Interactive: phase registry entry

Names (2): corpus: corpus:phase:li-n:liquid
tdb: tdb:LiN-05Fra-LB.tdb:LIQUID

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

LiN-05Fra-LB.tdb: LIQUID, type code %, sha256 7dd01471c6b331e6…

25: PHASE LIQUID:L % 1 1 !
26: CONST LIQUID:L : LI N : !

N2GAS (Li–N)

Id: phase:li-n:n2gas; status assigned
Structure: gas; type st:gas; gas; confidence high
Stability: stable in 1 of 1 calculated diagram(s): 300–735 K, x(N) 1–1
Literature: 0 values (0 accepted) from 0 papers
Interactive: phase registry entry

Names (2): corpus: corpus:phase:li-n:n2gas
tdb: tdb:LiN-05Fra-LB.tdb:N2GAS

TDB models of N2GAS (1): PHASE and CONSTITUENT statements as written

LiN-05Fra-LB.tdb: N2GAS, type code %, sha256 7dd01471c6b331e6…

48: PHASE N2GAS % 1 1 !
49: CONST N2GAS : N2 : !

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}
}