As4Ca4Cd2
This compound is a complex inorganic material composed of arsenic, calcium, and cadmium. It belongs to a class of materials often studied for their structural properties and potential electronic characteristics in solid-state chemistry research.
AsCaCd
Overview
Key Properties
Cross-validated computational properties for As4Ca4Cd2, aggregated across 4 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.
0.66–0.85 eV
Range across DFT structures
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.
0.000 eV/atom
Best (lowest) across sources
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.
On hull (stable)
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
7
4 databases, 3 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for As4Ca4Cd2, 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. |
|---|---|---|---|---|---|
| Cmc21 (No. 36) | orthorhombic | 0.85 | 0.0000 | -3.782 | 4.45 |
| Cm (No. 8) | monoclinic | 0.66 | 0.0215 | -3.761 | 4.56 |
| — | — | — | — | — | 4.53 |
| Cmc21 (No. 36) | — | — | — | — | — |
| — | — | — | — | — | 3.62 |
| No. 0 | unknown | — | — | — | 1.12 |
| No. 0 | unknown | — | — | — | 2.27 |
Uses
Applications
Where As4Ca4Cd2 is used.
Solid-state chemistry researchMaterials science studies
Reference
Frequently Asked Questions
Common questions about As4Ca4Cd2, answered from cross-validated data.
What is As4Ca4Cd2?
This compound is a complex inorganic material composed of arsenic, calcium, and cadmium. It belongs to a class of materials often studied for their structural properties and potential electronic characteristics in solid-state chemistry research.
What is As4Ca4Cd2 used for?
As4Ca4Cd2 is used in solid-state chemistry research and materials science studies.
What is the band gap of As4Ca4Cd2?
As4Ca4Cd2 has a DFT-computed band gap of 0.66–0.85 eV across 7 reported structures.
Is As4Ca4Cd2 a metal, semiconductor, or insulator?
With a band gap up to 0.85 eV it is a semiconductor.
Is As4Ca4Cd2 thermodynamically stable?
Yes — As4Ca4Cd2 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of As4Ca4Cd2?
The lowest-energy reported polymorph of As4Ca4Cd2 is orthorhombic symmetry, space group Cmc21 (No. 36).
What is the density of As4Ca4Cd2?
The computed density of the ground-state structure of As4Ca4Cd2 is 4.45 g/cm³.
How many polymorphs of As4Ca4Cd2 are known?
7 structures of As4Ca4Cd2 are reported across 4 databases, spanning 3 distinct space groups.
What elements does As4Ca4Cd2 contain?
As4Ca4Cd2 contains As, Ca, and Cd (3 elements).
Where does the data for As4Ca4Cd2 come from?
As4Ca4Cd2 data is cross-referenced from materials_project, omat24, aflow, cod.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
- aflow — Data from AFLOW. Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
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