Li3PS4
Li3PS4 has a DFT band gap of 2.48–2.96 eV across 12 reported structures in 2 space groups; its lowest-energy polymorph is orthorhombic (Pnma (No. 62)). Cross-validated across 2 computational databases.
At a glance
Key Properties
Cross-validated computational properties for Li3PS4, aggregated across 2 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.
2.48–2.96 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)
1 DFT source
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
12
2 databases, 2 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for Li3PS4, 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 | 2.81 | 0.0000 | -4.643 | 1.85 |
| I-42m (No. 121) | tetragonal | 2.96 | 0.0074 | -4.636 | 1.87 |
| Pnma (No. 62) | orthorhombic | 2.48 | 0.0138 | -4.629 | 1.86 |
| I-42m (No. 121) | Tetragonal | — | — | — | 1.87 |
| I-42m (No. 121) | Tetragonal | — | — | — | 1.92 |
| I-42m (No. 121) | Tetragonal | — | — | — | 1.91 |
| Pnma (No. 62) | Orthorhombic | — | — | — | 1.86 |
| Pnma (No. 62) | Orthorhombic | — | — | — | 1.84 |
| Pnma (No. 62) | Orthorhombic | — | — | — | 1.83 |
| Pnma (No. 62) | Orthorhombic | — | — | — | 1.81 |
| Pnma (No. 62) | Orthorhombic | — | — | — | 1.84 |
| Pnma (No. 62) | Orthorhombic | — | — | — | 1.80 |
Reference
Frequently Asked Questions
Common questions about Li3PS4, answered from cross-validated data.
What is the band gap of Li3PS4?
Li3PS4 has a DFT-computed band gap of 2.48–2.96 eV across 12 reported structures.
More questions
Is Li3PS4 a metal, semiconductor, or insulator?
With a band gap up to 2.96 eV it is a semiconductor.
Is Li3PS4 thermodynamically stable?
Yes — Li3PS4 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of Li3PS4?
The lowest-energy reported polymorph of Li3PS4 is orthorhombic symmetry, space group Pnma (No. 62).
What is the density of Li3PS4?
The computed density of the ground-state structure of Li3PS4 is 1.85 g/cm³.
How many polymorphs of Li3PS4 are known?
12 structures of Li3PS4 are reported across 2 databases, spanning 2 distinct space groups.
What elements does Li3PS4 contain?
Li3PS4 contains Li, P, and S (3 elements).
Where does the data for Li3PS4 come from?
Li3PS4 data is cross-referenced from materials_project, mpaloe.
Explore
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.
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