Ca4Al6O13
tetracalcium hexaaluminate · C4A3, tetracalcium trialuminate
This compound is a calcium aluminate phase commonly found in industrial cementitious materials. It plays a significant role in the hydration chemistry and setting properties of specialized hydraulic binders.
Key Properties
Cross-validated computational properties for tetracalcium hexaaluminate, 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.
Reported Structures
Lowest-energy structures reported for Ca4Al6O13, 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. |
|---|---|---|---|---|---|
| I-43m (No. 217) | cubic | 3.94 | 0.0135 | -7.560 | 2.58 |
| Pbcn (No. 60) | orthorhombic | 3.86 | 0.0410 | -7.532 | 3.46 |
| I-43m (No. 217) | cubic | 3.62 | 0.1590 | -7.414 | 2.74 |
| I-43m (No. 217) | — | — | — | — | — |
| I-43m (No. 217) | Cubic | — | — | — | 2.74 |
| I-43m (No. 217) | Cubic | — | — | — | 2.88 |
| I-43m (No. 217) | Cubic | — | — | — | 2.63 |
| I-43m (No. 217) | Cubic | — | — | — | 2.58 |
| I-43m (No. 217) | Cubic | — | — | — | 2.81 |
| I-43m (No. 217) | Cubic | — | — | — | 2.52 |
Applications
Where tetracalcium hexaaluminate is used.
Frequently Asked Questions
Common questions about tetracalcium hexaaluminate, answered from cross-validated data.
What is Ca4Al6O13?
This compound is a calcium aluminate phase commonly found in industrial cementitious materials. It plays a significant role in the hydration chemistry and setting properties of specialized hydraulic binders.
What is Ca4Al6O13 used for?
What is the band gap of Ca4Al6O13?
Is Ca4Al6O13 a metal, semiconductor, or insulator?
Is Ca4Al6O13 thermodynamically stable?
What is the crystal structure of Ca4Al6O13?
What is the density of Ca4Al6O13?
How many polymorphs of Ca4Al6O13 are known?
What elements does Ca4Al6O13 contain?
Where does the data for Ca4Al6O13 come from?
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.
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