Ca2As2O7
calcium pyroarsenate · dicalcium pyroarsenate
Calcium pyroarsenate is an inorganic chemical compound composed of calcium, arsenic, and oxygen. It is primarily studied as a specialized material in chemical research and as a component in certain mineralogical investigations.
Key Properties
Cross-validated computational properties for calcium pyroarsenate, 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 Ca2As2O7, 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. |
|---|---|---|---|---|---|
| C2/m (No. 12) | monoclinic | 3.34 | 0.0000 | -6.872 | 3.56 |
| C2/m (No. 12) | — | — | — | — | — |
| C2/m (No. 12) | Monoclinic | — | — | — | 3.44 |
| C2/m (No. 12) | Monoclinic | — | — | — | 3.69 |
| C2/m (No. 12) | Monoclinic | — | — | — | 3.52 |
Applications
Where calcium pyroarsenate is used.
Frequently Asked Questions
Common questions about calcium pyroarsenate, answered from cross-validated data.
What is Ca2As2O7?
Calcium pyroarsenate is an inorganic chemical compound composed of calcium, arsenic, and oxygen. It is primarily studied as a specialized material in chemical research and as a component in certain mineralogical investigations.
What is Ca2As2O7 used for?
What is the band gap of Ca2As2O7?
Is Ca2As2O7 a metal, semiconductor, or insulator?
Is Ca2As2O7 thermodynamically stable?
What is the crystal structure of Ca2As2O7?
What is the density of Ca2As2O7?
How many polymorphs of Ca2As2O7 are known?
What elements does Ca2As2O7 contain?
Where does the data for Ca2As2O7 come from?
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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