Ca4As2O
This inorganic compound is a calcium-based arsenide oxide material. It is primarily utilized in academic and materials science research to study the properties of pnictide-based compounds and their potential for advanced electronic or magnetic behavior.
Key Properties
Cross-validated computational properties for Ca4As2O, 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 Ca4As2O, 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. |
|---|---|---|---|---|---|
| I4/mmm (No. 139) | tetragonal | 1.21 | 0.0000 | -4.997 | 3.40 |
| I4/mmm (No. 139) | — | — | — | — | — |
| I4/mmm (No. 139) | Tetragonal | — | — | — | 3.35 |
| I4/mmm (No. 139) | Tetragonal | — | — | — | 3.41 |
| I4/mmm (No. 139) | Tetragonal | — | — | — | 3.40 |
Applications
Where Ca4As2O is used.
Frequently Asked Questions
Common questions about Ca4As2O, answered from cross-validated data.
What is Ca4As2O?
This inorganic compound is a calcium-based arsenide oxide material. It is primarily utilized in academic and materials science research to study the properties of pnictide-based compounds and their potential for advanced electronic or magnetic behavior.
What is Ca4As2O used for?
What is the band gap of Ca4As2O?
Is Ca4As2O a metal, semiconductor, or insulator?
Is Ca4As2O thermodynamically stable?
What is the crystal structure of Ca4As2O?
What is the density of Ca4As2O?
How many polymorphs of Ca4As2O are known?
What elements does Ca4As2O contain?
Where does the data for Ca4As2O 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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