LiP
Lithium phosphide is a binary inorganic compound composed of lithium and phosphorus. It is primarily studied for its potential role as a precursor in the synthesis of specialized semiconductor materials and as a component in advanced battery research.
LiP
Overview
Key Properties
Cross-validated computational properties for LiP, aggregated across 5 databases.
Band GapEnergy needed to move an electron from the valence band to the conduction band. Lower or zero values tend to behave more metallic; larger gaps are more insulating or semiconducting.
0.81 eV
Range across DFT structures
Energy Above HullThermodynamic distance from the most stable set of competing phases. 0 eV/atom is on the convex hull; small positive values may still be experimentally accessible.
0.000 eV/atom
Best (lowest) across sources
StabilityA plain-language summary of the best reported energy-above-hull result. It reflects whether the lowest-energy structure is on, near, or far from the stability hull.
On hull (stable)
3 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
109
5 databases, 28 space groups
Validation
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of LiP. Tight agreement means computed properties can be trusted without re-running calculations.
Agreement ScoreA normalized confidence score summarizing how closely independent DFT databases agree. Higher scores mean tighter cross-source agreement.
1.00 / 1.00
Trust tier: medium
Hull SpreadDifference between the highest and lowest energy-above-hull values reported by comparable sources. Smaller spread means less thermodynamic disagreement.
0.000 eV
EAH spread across sources
Sources ComparedNumber and names of computational sources with comparable entries for this formula.
2
jarvis, materials_project
Space Group ConsensusWhether independent sources predict the same crystal symmetry for the lowest-energy structure.
All match
Crystallography
Reported Structures
Lowest-energy structures reported for LiP, ranked by energy above hull.
| Space GroupSymmetry classification of the crystal arrangement. The number is the international space-group index. | Crystal SystemBroad lattice family, such as cubic, tetragonal, monoclinic, or triclinic, derived from unit-cell symmetry. | Band Gap (eV)Electronic gap calculated for this specific reported structure, measured in electronvolts. | E above hull (eV/atom)Thermodynamic distance from the convex hull for this structure, normalized per atom. Lower is generally more stable. | E/atom (eV)Computed total energy normalized per atom. Use energy above hull, not this value alone, when comparing stability. | Density (g/cm³)Mass per relaxed crystal volume, reported in grams per cubic centimeter. |
|---|---|---|---|---|---|
| P21/c (No. 14) | monoclinic | 0.81 | 0.0000 | -6.311 | 2.03 |
| P2/m (No. 10) | Monoclinic | — | — | — | 1.57 |
| Cmc21 (No. 36) | Orthorhombic | — | — | — | 1.84 |
| Cm (No. 8) | Monoclinic | — | — | — | 1.91 |
| C2/m (No. 12) | Monoclinic | — | — | — | 2.13 |
| Cmc21 (No. 36) | Orthorhombic | — | — | — | 1.87 |
| C2/c (No. 15) | Monoclinic | — | — | — | 2.94 |
| C2/m (No. 12) | Monoclinic | — | — | — | 2.28 |
| Cmcm (No. 63) | Orthorhombic | — | — | — | 1.56 |
| — | — | — | — | — | 2.27 |
| P-1 (No. 2) | Triclinic | — | — | — | 2.77 |
| C2/m (No. 12) | Monoclinic | — | — | — | 2.21 |
Uses
Applications
Where LiP is used.
Semiconductor researchBattery material developmentChemical synthesis precursor
Reference
Frequently Asked Questions
Common questions about LiP, answered from cross-validated data.
What is LiP?
Lithium phosphide is a binary inorganic compound composed of lithium and phosphorus. It is primarily studied for its potential role as a precursor in the synthesis of specialized semiconductor materials and as a component in advanced battery research.
More questions
What is LiP used for?
LiP is used in semiconductor research, battery material development, and chemical synthesis precursor.
What is the band gap of LiP?
LiP has a DFT-computed band gap of 0.81 eV across 109 reported structures.
Is LiP a metal, semiconductor, or insulator?
With a band gap up to 0.81 eV it is a semiconductor.
Is LiP thermodynamically stable?
Yes — LiP sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of LiP?
The lowest-energy reported polymorph of LiP is monoclinic symmetry, space group P21/c (No. 14).
What is the density of LiP?
The computed density of the ground-state structure of LiP is 2.03 g/cm³.
How many polymorphs of LiP are known?
109 structures of LiP are reported across 5 databases, spanning 28 distinct space groups.
What elements does LiP contain?
LiP contains Li and P (2 elements).
Where does the data for LiP come from?
LiP data is cross-referenced from materials_project, mpaloe, omat24, cod.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
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