CaMoO2
This compound is a complex oxide containing calcium and molybdenum. It is primarily studied in the field of solid-state chemistry for its structural properties and potential roles in catalytic or electronic material research.
CaMoO
Overview
Key Properties
Cross-validated computational properties for CaMoO2, aggregated across 5 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.
0.15–2.31 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.
0.008 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.
Near hull (likely stable)
3 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
27
5 databases, 18 space groups
Validation
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of CaMoO2. 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.
1.00 / 1.00
Trust tier: medium
Hull SpreadDifference between the highest and lowest energy-above-hull values reported by comparable sources. Smaller spread means less thermodynamic disagreement.
0.000 eV
EAH spread across sources
Sources ComparedNumber and names of computational sources with comparable entries for this formula.
2
materials_project, nomad
Space Group ConsensusWhether independent sources predict the same crystal symmetry for the lowest-energy structure.
All match
Crystallography
Reported Structures
Lowest-energy structures reported for CaMoO2, 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. |
|---|---|---|---|---|---|
| Fd-3m (No. 227) | cubic | 2.31 | 0.0078 | -8.509 | 5.08 |
| Pnma (No. 62) | orthorhombic | 1.85 | 0.0148 | -8.502 | 6.26 |
| Pmmn (No. 59) | orthorhombic | 2.02 | 0.0447 | -8.472 | 4.80 |
| Cm (No. 8) | monoclinic | 1.30 | 0.0555 | -8.461 | 4.85 |
| Cmcm (No. 63) | orthorhombic | 1.31 | 0.0573 | -8.460 | 5.46 |
| P3m1 (No. 156) | trigonal | 1.02 | 0.1031 | -8.414 | 4.85 |
| C2/m (No. 12) | monoclinic | 0.00 | 0.1368 | -8.380 | 5.13 |
| R3m (No. 160) | trigonal | 1.17 | 0.1381 | -8.379 | 4.75 |
| R-3m (No. 166) | trigonal | 0.00 | 0.1388 | -8.571 | 4.57 |
| P-1 (No. 2) | triclinic | 0.15 | 0.1592 | -8.551 | 5.44 |
| Cm (No. 8) | monoclinic | 1.11 | 0.1931 | -8.324 | 4.91 |
| P1 (No. 1) | triclinic | 0.37 | 0.2295 | -8.287 | 4.95 |
Uses
Applications
Where CaMoO2 is used.
Materials science researchCatalysis studiesSolid-state chemistry experiments
Reference
Frequently Asked Questions
Common questions about CaMoO2, answered from cross-validated data.
What is CaMoO2?
This compound is a complex oxide containing calcium and molybdenum. It is primarily studied in the field of solid-state chemistry for its structural properties and potential roles in catalytic or electronic material research.
More questions
What is CaMoO2 used for?
CaMoO2 is used in materials science research, catalysis studies, and solid-state chemistry experiments.
What is the band gap of CaMoO2?
CaMoO2 has a DFT-computed band gap of 0.15–2.31 eV across 27 reported structures.
Is CaMoO2 a metal, semiconductor, or insulator?
With a band gap up to 2.31 eV it is a semiconductor.
Is CaMoO2 thermodynamically stable?
CaMoO2 has a lowest energy above hull of 0.008 eV/atom (near hull (likely stable)).
What is the crystal structure of CaMoO2?
The lowest-energy reported polymorph of CaMoO2 is cubic symmetry, space group Fd-3m (No. 227).
What is the density of CaMoO2?
The computed density of the ground-state structure of CaMoO2 is 5.08 g/cm³.
How many polymorphs of CaMoO2 are known?
27 structures of CaMoO2 are reported across 5 databases, spanning 18 distinct space groups.
What elements does CaMoO2 contain?
CaMoO2 contains Ca, Mo, and O (3 elements).
Where does the data for CaMoO2 come from?
CaMoO2 data is cross-referenced from materials_project, mpaloe, cod, nomad.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
- nomad — Data from NOMAD. Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019).
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