Li3CrClO4
Li3CrClO4 has a DFT band gap of 2.70 eV across 3 reported structures in 1 space group; its lowest-energy polymorph is tetragonal (P4/nmm (No. 129)). Cross-validated across 2 computational databases.
At a glance
Key Properties
Cross-validated computational properties for Li3CrClO4, 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.
2.70 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.
0.029 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.
Metastable
1 DFT source
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
3
2 databases, 1 space group
Crystallography
Reported Structures
Lowest-energy structures reported for Li3CrClO4, 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. |
|---|---|---|---|---|---|
| P4/nmm (No. 129) | tetragonal | 2.70 | 0.0286 | -6.185 | 2.53 |
| P4/nmm (No. 129) | — | — | — | — | — |
| P4/nmm (No. 129) | — | — | — | — | — |
Reference
Frequently Asked Questions
Common questions about Li3CrClO4, answered from cross-validated data.
What is the band gap of Li3CrClO4?
Li3CrClO4 has a DFT-computed band gap of 2.70 eV across 3 reported structures.
More questions
Is Li3CrClO4 a metal, semiconductor, or insulator?
With a band gap up to 2.70 eV it is a semiconductor.
Is Li3CrClO4 thermodynamically stable?
Li3CrClO4 has a lowest energy above hull of 0.029 eV/atom (metastable).
What is the crystal structure of Li3CrClO4?
The lowest-energy reported polymorph of Li3CrClO4 is tetragonal symmetry, space group P4/nmm (No. 129).
What is the density of Li3CrClO4?
The computed density of the ground-state structure of Li3CrClO4 is 2.53 g/cm³.
How many polymorphs of Li3CrClO4 are known?
3 structures of Li3CrClO4 are reported across 2 databases, spanning 1 distinct space group.
What elements does Li3CrClO4 contain?
Li3CrClO4 contains Cl, Cr, Li, and O (4 elements).
Where does the data for Li3CrClO4 come from?
Li3CrClO4 data is cross-referenced from materials_project, jarvis.
Explore
Related Compounds
Other Antiperovskite Lithium Conductors in the database.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
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