KLi2PS4
KLi2PS4 has a DFT band gap of 2.39–2.71 eV across 2 reported structures in 1 space group; its reference structure is tetragonal (I-42m (No. 121)). Cross-validated across 2 computational databases.
Key Properties
Cross-validated computational properties for KLi2PS4, 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.
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.
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.
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of KLi2PS4. 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.
Hull SpreadDifference between the highest and lowest energy-above-hull values reported by comparable sources. Smaller spread means less thermodynamic disagreement.
Sources ComparedNumber and names of computational sources with comparable entries for this formula.
Space Group ConsensusWhether independent sources predict the same crystal symmetry for the lowest-energy structure.
Reported Structures
Lowest-energy structures reported for KLi2PS4, 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. |
|---|---|---|---|---|---|
| — | — | 2.71 | 0.0000 | -1.150 | — |
| I-42m (No. 121) | tetragonal | 2.39 | 0.0000 | -1.078 | — |
Frequently Asked Questions
Common questions about KLi2PS4, answered from cross-validated data.
What is the band gap of KLi2PS4?
KLi2PS4 has a DFT-computed band gap of 2.39–2.71 eV across 2 reported structures. Standard DFT underestimates band gaps, so the measured gap is typically larger.
Is KLi2PS4 a metal, semiconductor, or insulator?
Is KLi2PS4 thermodynamically stable?
What is the crystal structure of KLi2PS4?
How many polymorphs of KLi2PS4 are known?
What elements does KLi2PS4 contain?
Where does the data for KLi2PS4 come from?
Related Compounds
Other Sulfide Solid Electrolytes in the database.
Data sources & attribution
- oqmd — Data from the OQMD (oqmd.org). Cite: Saal et al., JOM 65, 1501 (2013); Kirklin et al., npj Comp. Mater. 1, 15010 (2015). (CC-BY-4.0)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
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