Li4Zn(PS4)2
Li4Zn(PS4)2 has a DFT band gap of Metallic / not reported across 15 reported structures in 2 space groups; its lowest-energy polymorph is Triclinic (P1 (No. 1)). Cross-validated across 1 computational databases.
At a glance
Key Properties
Cross-validated computational properties for Li4Zn(PS4)2, aggregated across 1 database.
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.
—
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.
Not assessed
1 DFT source
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
15
1 database, 2 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for Li4Zn(PS4)2, 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. |
|---|---|---|---|---|---|
| P1 (No. 1) | Triclinic | — | — | — | 2.16 |
| P1 (No. 1) | Triclinic | — | — | — | 2.23 |
| P1 (No. 1) | Triclinic | — | — | — | 2.20 |
| P1 (No. 1) | Triclinic | — | — | — | 2.18 |
| P1 (No. 1) | Triclinic | — | — | — | 2.25 |
| P1 (No. 1) | Triclinic | — | — | — | 2.22 |
| P1 (No. 1) | Triclinic | — | — | — | 2.18 |
| P1 (No. 1) | Triclinic | — | — | — | 2.25 |
| P1 (No. 1) | Triclinic | — | — | — | 2.22 |
| P1 (No. 1) | Triclinic | — | — | — | 2.15 |
| P1 (No. 1) | Triclinic | — | — | — | 2.23 |
| P1 (No. 1) | Triclinic | — | — | — | 2.20 |
Reference
Frequently Asked Questions
Common questions about Li4Zn(PS4)2, answered from cross-validated data.
What is the band gap of Li4Zn(PS4)2?
Li4Zn(PS4)2 is computed to be metallic (no band gap) in the reported DFT structures.
More questions
Is Li4Zn(PS4)2 a metal, semiconductor, or insulator?
Computed band structures report no gap, so it is metallic.
What is the crystal structure of Li4Zn(PS4)2?
The lowest-energy reported polymorph of Li4Zn(PS4)2 is Triclinic symmetry, space group P1 (No. 1).
What is the density of Li4Zn(PS4)2?
The computed density of the ground-state structure of Li4Zn(PS4)2 is 2.16 g/cm³.
How many polymorphs of Li4Zn(PS4)2 are known?
15 structures of Li4Zn(PS4)2 are reported across 1 database, spanning 2 distinct space groups.
What elements does Li4Zn(PS4)2 contain?
Li4Zn(PS4)2 contains Li, P, S, and Zn (4 elements).
Where does the data for Li4Zn(PS4)2 come from?
Li4Zn(PS4)2 data is cross-referenced from mpaloe.
Explore
Related Compounds
Other Sulfide Solid Electrolytes in the database.
Data sources & attribution
- mpaloe — Data from mpaloe.
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