CaCrO2
Calcium chromite is an inorganic crystalline compound containing calcium and chromium. It is primarily utilized in specialized materials research and as a precursor in the synthesis of complex oxide ceramics.
Overview
Key Properties
Cross-validated computational properties for CaCrO2, aggregated across 4 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.
0.68–1.88 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.
0.084 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
3 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
15
4 databases, 6 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for CaCrO2, 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. |
|---|---|---|---|---|---|
| I41/amd (No. 141) | tetragonal | 0.68 | 0.0836 | -7.994 | 3.93 |
| P21/m (No. 11) | monoclinic | 1.88 | 0.1211 | -7.957 | 3.79 |
| P-1 (No. 2) | triclinic | 0.69 | 0.3119 | -7.766 | 3.26 |
| P-1 (No. 2) | triclinic | 0.71 | 0.3167 | -7.761 | 3.41 |
| C2/m (No. 12) | monoclinic | 0.00 | 0.3300 | -7.748 | 3.35 |
| C2/m (No. 12) | — | — | — | — | — |
| P21/m (No. 11) | — | — | — | — | — |
| I41/amd (No. 141) | Tetragonal | — | — | — | 3.93 |
| I41/amd (No. 141) | Tetragonal | — | — | — | 4.14 |
| I41/amd (No. 141) | Tetragonal | — | — | — | 4.05 |
| P1 (No. 1) | Triclinic | — | — | — | 2.55 |
| P1 (No. 1) | Triclinic | — | — | — | 3.46 |
Uses
Applications
Where CaCrO2 is used.
Materials science researchCeramic precursor synthesisSolid-state chemistry studies
Reference
Frequently Asked Questions
Common questions about CaCrO2, answered from cross-validated data.
What is CaCrO2?
Calcium chromite is an inorganic crystalline compound containing calcium and chromium. It is primarily utilized in specialized materials research and as a precursor in the synthesis of complex oxide ceramics.
More questions
What is CaCrO2 used for?
CaCrO2 is used in materials science research, ceramic precursor synthesis, and solid-state chemistry studies.
What is the band gap of CaCrO2?
CaCrO2 has a DFT-computed band gap of 0.68–1.88 eV across 15 reported structures.
Is CaCrO2 a metal, semiconductor, or insulator?
With a band gap up to 1.88 eV it is a semiconductor.
Is CaCrO2 thermodynamically stable?
CaCrO2 has a lowest energy above hull of 0.084 eV/atom (metastable).
What is the crystal structure of CaCrO2?
The lowest-energy reported polymorph of CaCrO2 is tetragonal symmetry, space group I41/amd (No. 141).
What is the density of CaCrO2?
The computed density of the ground-state structure of CaCrO2 is 3.93 g/cm³.
How many polymorphs of CaCrO2 are known?
15 structures of CaCrO2 are reported across 4 databases, spanning 6 distinct space groups.
What elements does CaCrO2 contain?
CaCrO2 contains Ca, Cr, and O (3 elements).
Where does the data for CaCrO2 come from?
CaCrO2 data is cross-referenced from materials_project, jarvis, mpaloe, omat24.
Explore
Related Compounds
Other Spinel Oxide Catalysts 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).
- mpaloe — Data from mpaloe.
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
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