CdAs2
CdAs2 is a thermodynamically stable semiconducting material composed of cadmium and arsenic.
About CdAs2
CdAs2 is a stable binary compound composed of cadmium and arsenic. As a semiconductor, it occupies a distinct niche in materials science, characterized by its presence on the thermodynamic convex hull which signifies high structural stability under standard conditions.
The material has garnered significant attention in research circles, evidenced by the extensive number of reported structures across major databases. Its electronic properties make it a subject of interest for fundamental studies into semiconducting behavior and potential specialized technological applications.
Key Properties
Cross-validated computational properties for CdAs2, 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 CdAs2. 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 CdAs2, 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. |
|---|---|---|---|---|---|
| — | — | 0.35 | 0.0000 | -0.089 | — |
| I4122 (No. 98) | tetragonal | 0.13 | 0.0000 | -3.495 | 5.71 |
| I4122 (No. 98) | tetragonal | 0.11 | 0.0000 | -0.058 | — |
| — | — | 0.00 | 0.2463 | 0.158 | — |
| — | — | 0.00 | 0.4233 | 0.335 | — |
| Cm (No. 8) | monoclinic | — | — | — | 6.56 |
| P1 (No. 1) | triclinic | — | — | — | 4.17 |
| I4122 (No. 98) | tetragonal | — | — | — | 5.67 |
| P-1 (No. 2) | triclinic | — | — | — | 4.86 |
| P-1 (No. 2) | triclinic | — | — | — | 9.36 |
| P-1 (No. 2) | triclinic | — | — | — | 5.65 |
| Pc (No. 7) | monoclinic | — | — | — | 5.99 |
Applications
Where CdAs2 is used.
Frequently Asked Questions
Common questions about CdAs2, answered from cross-validated data.
What is CdAs2?
CdAs2 is a thermodynamically stable semiconducting material composed of cadmium and arsenic.
What is CdAs2 used for?
What is the band gap of CdAs2?
Is CdAs2 a metal, semiconductor, or insulator?
Is CdAs2 thermodynamically stable?
What is the crystal structure of CdAs2?
What is the density of CdAs2?
How many polymorphs of CdAs2 are known?
What elements does CdAs2 contain?
Where does the data for CdAs2 come from?
How It Compares
As a unique binary semiconductor, CdAs2 serves as a foundational reference point for cadmium-arsenic systems. Its thermodynamic stability distinguishes it as a robust candidate for experimental investigation compared to more volatile or metastable phases within the broader landscape of semiconducting pnictides.
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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