CaAs
CaAs is a thermodynamically stable semiconducting compound made of calcium and arsenic that is frequently studied for its diverse structural properties.
About CaAs
CaAs is a semiconducting binary compound formed from calcium and arsenic. As a thermodynamically stable phase residing on the convex hull, it represents a robust configuration within its chemical system, making it a subject of significant interest for structural analysis and electronic property studies.
With a high degree of structural complexity, this material has been extensively documented across multiple databases. Its stable nature and semiconducting character suggest potential utility in fundamental solid-state research and the development of specialized electronic components.
Key Properties
Cross-validated computational properties for CaAs, 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.
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of CaAs. Tight agreement means computed properties can be trusted without re-running calculations.
Agreement ScoreA normalized confidence score summarizing how closely independent DFT databases agree. Higher scores mean tighter cross-source agreement.
Hull SpreadDifference between the highest and lowest energy-above-hull values reported by comparable sources. Smaller spread means less thermodynamic disagreement.
Sources ComparedNumber and names of computational sources with comparable entries for this formula.
Space Group ConsensusWhether independent sources predict the same crystal symmetry for the lowest-energy structure.
Reported Structures
Lowest-energy structures reported for CaAs, 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. |
|---|---|---|---|---|---|
| — | — | 0.00 | 0.0000 | -1.102 | — |
| P-62m (No. 189) | hexagonal | 0.00 | 0.0000 | -12.147 | 3.59 |
| P-62m (No. 189) | hexagonal | 0.00 | 0.0000 | -1.188 | — |
| C2/m (No. 12) | monoclinic | 0.00 | 0.0860 | -1.102 | — |
| — | — | 0.00 | 0.2219 | -0.881 | — |
| — | — | 0.00 | 0.2400 | -0.862 | — |
| — | — | 0.00 | 0.2707 | -0.832 | — |
| Fm-3m (No. 225) | cubic | 0.00 | 0.2776 | -0.910 | — |
| — | — | 0.00 | 0.3242 | -0.778 | — |
| — | — | 0.00 | 0.3531 | -0.749 | — |
| Pbcn (No. 60) | orthorhombic | 0.31 | 0.3566 | -11.791 | 2.65 |
| — | — | 0.00 | 0.3913 | -0.711 | — |
Applications
Where CaAs is used.
Frequently Asked Questions
Common questions about CaAs, answered from cross-validated data.
What is CaAs?
CaAs is a thermodynamically stable semiconducting compound made of calcium and arsenic that is frequently studied for its diverse structural properties.
What is CaAs used for?
What is the band gap of CaAs?
Is CaAs a metal, semiconductor, or insulator?
Is CaAs thermodynamically stable?
What is the crystal structure of CaAs?
What is the density of CaAs?
How many polymorphs of CaAs are known?
What elements does CaAs contain?
Where does the data for CaAs come from?
How It Compares
As a thermodynamically stable semiconducting phase, CaAs serves as a primary reference point for studying calcium-arsenic interactions. Its existence on the convex hull distinguishes it as a particularly reliable and well-defined member of its chemical family, providing a foundational baseline for exploring related binary or ternary arsenide systems.
Data sources & attribution
- oqmd — Data from the OQMD (oqmd.org). Cite: Saal et al., JOM 65, 1501 (2013); Kirklin et al., npj Comp. Mater. 1, 15010 (2015). (CC-BY-4.0)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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