Ca2Mo3O8
Ca2Mo3O8 is a metastable semiconducting ternary oxide composed of calcium, molybdenum, and oxygen.
About Ca2Mo3O8
Ca2Mo3O8 is a complex ternary oxide characterized by its semiconducting electronic nature. As a metastable compound, it represents a unique structural arrangement of calcium, molybdenum, and oxygen, attracting interest for its distinct crystallographic features.
Its significance lies in the diverse structural configurations observed across multiple scientific databases. This material serves as a subject of study for researchers investigating the interplay between transition metal oxides and their potential for specialized electronic applications.
Key Properties
Cross-validated computational properties for Ca2Mo3O8, 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.
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.
Reported Structures
Lowest-energy structures reported for Ca2Mo3O8, 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. |
|---|---|---|---|---|---|
| P63mc (No. 186) | hexagonal | 1.69 | 0.0305 | -8.307 | 4.41 |
| C2/m (No. 12) | monoclinic | 0.37 | 0.2057 | -8.132 | 5.14 |
| C2/m (No. 12) | — | — | — | — | — |
| P63mc (No. 186) | Hexagonal | — | — | — | 4.41 |
| P63mc (No. 186) | Hexagonal | — | — | — | 4.91 |
| P63mc (No. 186) | Hexagonal | — | — | — | 4.61 |
| C2/m (No. 12) | Monoclinic | — | — | — | 5.14 |
| P63mc (No. 186) | — | — | — | — | — |
| C2/m (No. 12) | Monoclinic | — | — | — | 5.14 |
| C2/m (No. 12) | Monoclinic | — | — | — | 5.14 |
| — | — | — | — | — | 5.19 |
Applications
Where Ca2Mo3O8 is used.
Frequently Asked Questions
Common questions about Ca2Mo3O8, answered from cross-validated data.
What is Ca2Mo3O8?
Ca2Mo3O8 is a metastable semiconducting ternary oxide composed of calcium, molybdenum, and oxygen.
What is Ca2Mo3O8 used for?
What is the band gap of Ca2Mo3O8?
Is Ca2Mo3O8 a metal, semiconductor, or insulator?
Is Ca2Mo3O8 thermodynamically stable?
What is the crystal structure of Ca2Mo3O8?
What is the density of Ca2Mo3O8?
How many polymorphs of Ca2Mo3O8 are known?
What elements does Ca2Mo3O8 contain?
Where does the data for Ca2Mo3O8 come from?
How It Compares
As a distinct oxide, Ca2Mo3O8 occupies a specialized niche within the landscape of ternary molybdenum-based materials. It stands out due to its metastable nature and the variety of structural phases it exhibits, distinguishing it from more common, highly stable binary oxides.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- nomad — Data from NOMAD. Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019).
- mpaloe — Data from mpaloe.
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
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