CrAsO4
CrAsO4 is a thermodynamically stable, semiconducting oxide catalyst used in advanced chemical processing.
About CrAsO4
CrAsO4 is a semiconducting oxide that occupies a stable position on the convex hull, indicating robust thermodynamic favorability. As a member of the spinel oxide catalyst class, it leverages its electronic structure to facilitate complex chemical transformations.
This material is of significant interest for researchers investigating high-performance catalytic systems. Its stable configuration and semiconducting nature make it a versatile candidate for applications requiring precise control over electronic and surface interactions.
Key Properties
Cross-validated computational properties for CrAsO4, 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.
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 CrAsO4. 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 CrAsO4, 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. |
|---|---|---|---|---|---|
| — | — | 2.48 | 0.0000 | -1.891 | — |
| Imma (No. 74) | orthorhombic | 1.58 | 0.0000 | -7.653 | 4.13 |
| Pnma (No. 62) | orthorhombic | 2.55 | 0.0002 | -7.652 | 4.71 |
| — | — | 2.14 | 0.0152 | -1.876 | — |
| — | — | 1.42 | 0.0186 | -1.872 | — |
| Pnma (No. 62) | orthorhombic | 0.95 | 0.0730 | -1.573 | — |
| — | — | 1.53 | 0.0947 | -1.796 | — |
| — | — | 0.44 | 0.2606 | -1.630 | — |
| — | — | 0.83 | 0.3613 | -1.530 | — |
| C2 (No. 5) | monoclinic | — | — | — | 4.92 |
| C2 (No. 5) | monoclinic | — | — | — | 4.83 |
| Cm (No. 8) | monoclinic | — | — | — | 6.12 |
Applications
Where CrAsO4 is used.
Frequently Asked Questions
Common questions about CrAsO4, answered from cross-validated data.
What is CrAsO4?
CrAsO4 is a thermodynamically stable, semiconducting oxide catalyst used in advanced chemical processing.
What is CrAsO4 used for?
What is the band gap of CrAsO4?
Is CrAsO4 a metal, semiconductor, or insulator?
Is CrAsO4 thermodynamically stable?
What is the crystal structure of CrAsO4?
What is the density of CrAsO4?
How many polymorphs of CrAsO4 are known?
What elements does CrAsO4 contain?
Where does the data for CrAsO4 come from?
How It Compares
Within the spinel oxide catalysts class.
Within the diverse family of spinel and related oxide catalysts, CrAsO4 distinguishes itself through its unique stoichiometry compared to simpler binary oxides like NiO or ZnO. While many members of this class, such as the perovskite-structured LaAlO3 or the classic MgAl2O4, are widely utilized for their structural rigidity, CrAsO4 offers a distinct electronic profile that bridges the gap between traditional insulating spinels and more conductive transition metal oxides.
Related Compounds
Other Spinel Oxide Catalysts 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)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
Analyze CrAsO4 in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 85 source databases.
Explore the Platform →