CaAl2O4
calcium aluminate · monocalcium aluminate
CaAl2O4 is a stable, insulating calcium aluminate ceramic widely used in industrial cement production and as a durable material support.
About calcium aluminate
CaAl2O4 is a thermodynamically stable oxide that occupies a prominent position on the convex hull, indicating robust structural integrity. As a wide-gap insulator, it exhibits the electronic characteristics typical of high-performance aluminate ceramics, making it highly resistant to chemical degradation in demanding environments.
This compound is widely recognized for its role in industrial materials science, serving as a primary constituent in calcium aluminate cements. Its stability and structural versatility allow it to function effectively in both structural applications and as a precursor or support material within the broader category of spinel oxide catalysts.
Key Properties
Cross-validated computational properties for calcium aluminate, 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.
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 CaAl2O4, 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. |
|---|---|---|---|---|---|
| P21/c (No. 14) | monoclinic | 4.59 | 0.0007 | -7.638 | 2.94 |
| P21/c (No. 14) | monoclinic | 4.55 | 0.0023 | -7.637 | 2.90 |
| P63 (No. 173) | hexagonal | 4.19 | 0.0088 | -7.630 | 2.84 |
| P21/m (No. 11) | monoclinic | 4.98 | 0.0183 | -7.621 | 3.63 |
| Pnma (No. 62) | orthorhombic | 4.85 | 0.0594 | -7.580 | 3.86 |
| No. 0 | unknown | — | — | — | 0.79 |
| P21/c (No. 14) | — | — | — | — | — |
| R-3c (No. 167) | trigonal | — | — | — | 0.14 |
| Pnma (No. 62) | Orthorhombic | — | — | — | 3.98 |
| Pnma (No. 62) | Orthorhombic | — | — | — | 3.86 |
| P21/m (No. 11) | Monoclinic | — | — | — | 3.72 |
| No. 0 | unknown | — | — | — | 0.73 |
Synthesis Routes
Literature-extracted synthesis procedures targeting CaAl2O4.
Applications
Where calcium aluminate is used.
Frequently Asked Questions
Common questions about calcium aluminate, answered from cross-validated data.
What is CaAl2O4?
CaAl2O4 is a stable, insulating calcium aluminate ceramic widely used in industrial cement production and as a durable material support.
What is CaAl2O4 used for?
What is the band gap of CaAl2O4?
Is CaAl2O4 a metal, semiconductor, or insulator?
Is CaAl2O4 thermodynamically stable?
What is the crystal structure of CaAl2O4?
What is the density of CaAl2O4?
How many polymorphs of CaAl2O4 are known?
How is CaAl2O4 synthesized?
What elements does CaAl2O4 contain?
Where does the data for CaAl2O4 come from?
How It Compares
Within the spinel oxide catalysts class.
Unlike transition metal-based spinel oxide catalysts such as CuO or NiO, which are frequently studied for their redox-active electronic properties, CaAl2O4 acts primarily as a stable, insulating framework. While it shares the structural robustness of MgAl2O4, its unique chemistry allows it to serve as a specialized host or binder in catalytic systems where high thermal stability is prioritized over electronic conductivity.
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).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
- mpaloe — Data from mpaloe.
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