Li8P4S12
Li8P4S12 has a DFT band gap of Metallic / not reported across 4 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 Li8P4S12, 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.
4
3 databases, 3 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for Li8P4S12, 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 |
| — | — | — | — | — | 2.21 |
| No. 0 | unknown | — | — | — | 0.76 |
Reference
Frequently Asked Questions
Common questions about Li8P4S12, answered from cross-validated data.
What is the band gap of Li8P4S12?
Li8P4S12 is computed to be metallic (no band gap) in the reported DFT structures.
More questions
Is Li8P4S12 a metal, semiconductor, or insulator?
Computed band structures report no gap, so it is metallic.
Is Li8P4S12 thermodynamically stable?
Li8P4S12 has a lowest energy above hull of 0.121 eV/atom (above hull).
What is the crystal structure of Li8P4S12?
The lowest-energy reported polymorph of Li8P4S12 is orthorhombic symmetry, space group Pnma (No. 62).
What is the density of Li8P4S12?
The computed density of the ground-state structure of Li8P4S12 is 2.21 g/cm³.
How many polymorphs of Li8P4S12 are known?
4 structures of Li8P4S12 are reported across 3 databases, spanning 3 distinct space groups.
What elements does Li8P4S12 contain?
Li8P4S12 contains Li, P, and S (3 elements).
Where does the data for Li8P4S12 come from?
Li8P4S12 data is cross-referenced from materials_project, omat24, 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).
- 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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