Li2PS3
Li2PS3 has a DFT band gap of Metallic / not reported across 9 reported structures in 3 space groups; its lowest-energy polymorph is orthorhombic (Pnma (No. 62)). Cross-validated across 3 computational databases.
At a glance
Key Properties
Cross-validated computational properties for Li2PS3, aggregated across 3 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.
Metallic / not reported
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.
0.121 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.
Above hull
1 DFT source
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
9
3 databases, 3 space groups
Validation
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of Li2PS3. 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.
1
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 Li2PS3, 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. |
|---|---|---|---|---|---|
| Pnma (No. 62) | orthorhombic | 0.00 | 0.1215 | -4.582 | 2.21 |
| P63cm (No. 185) | hexagonal | 0.00 | 0.1261 | -4.577 | 2.23 |
| P63cm (No. 185) | Hexagonal | — | — | — | 2.23 |
| P63cm (No. 185) | Hexagonal | — | — | — | 2.27 |
| Pnma (No. 62) | Orthorhombic | — | — | — | 2.25 |
| Pnma (No. 62) | Orthorhombic | — | — | — | 2.27 |
| Pnma (No. 62) | Orthorhombic | — | — | — | 2.21 |
| P63cm (No. 185) | Hexagonal | — | — | — | 2.25 |
| No. 0 | unknown | — | — | — | 0.76 |
Reference
Frequently Asked Questions
Common questions about Li2PS3, answered from cross-validated data.
What is the band gap of Li2PS3?
Li2PS3 is computed to be metallic (no band gap) in the reported DFT structures.
More questions
Is Li2PS3 a metal, semiconductor, or insulator?
Computed band structures report no gap, so it is metallic.
Is Li2PS3 thermodynamically stable?
Li2PS3 has a lowest energy above hull of 0.121 eV/atom (above hull).
What is the crystal structure of Li2PS3?
The lowest-energy reported polymorph of Li2PS3 is orthorhombic symmetry, space group Pnma (No. 62).
What is the density of Li2PS3?
The computed density of the ground-state structure of Li2PS3 is 2.21 g/cm³.
How many polymorphs of Li2PS3 are known?
9 structures of Li2PS3 are reported across 3 databases, spanning 3 distinct space groups.
What elements does Li2PS3 contain?
Li2PS3 contains Li, P, and S (3 elements).
Where does the data for Li2PS3 come from?
Li2PS3 data is cross-referenced from materials_project, mpaloe, cod.
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Related Compounds
Other Sulfide Solid Electrolytes in the database.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
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