As12Ca12Ga4
As12Ca12Ga4 is a stable, semiconducting intermetallic material composed of calcium, gallium, and arsenic.
About As12Ca12Ga4
As12Ca12Ga4 is a complex intermetallic compound composed of arsenic, calcium, and gallium. It is characterized as a thermodynamically stable phase that resides on the convex hull, indicating a robust structural arrangement under standard conditions. The material exhibits semiconducting electronic behavior, making it a subject of interest for researchers investigating novel electronic materials. Its presence across multiple structural databases highlights its significance in the study of ternary arsenide systems.
Key Properties
Cross-validated computational properties for As12Ca12Ga4, 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 As12Ca12Ga4, 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. |
|---|---|---|---|---|---|
| Pnma (No. 62) | orthorhombic | 0.33 | 0.0000 | -4.298 | 3.99 |
| Pnma (No. 62) | — | — | — | — | — |
| Pnma (No. 62) | — | — | — | — | — |
| — | — | — | — | — | 3.31 |
Applications
Where As12Ca12Ga4 is used.
Frequently Asked Questions
Common questions about As12Ca12Ga4, answered from cross-validated data.
What is As12Ca12Ga4?
As12Ca12Ga4 is a stable, semiconducting intermetallic material composed of calcium, gallium, and arsenic.
What is As12Ca12Ga4 used for?
What is the band gap of As12Ca12Ga4?
Is As12Ca12Ga4 a metal, semiconductor, or insulator?
Is As12Ca12Ga4 thermodynamically stable?
What is the crystal structure of As12Ca12Ga4?
What is the density of As12Ca12Ga4?
How many polymorphs of As12Ca12Ga4 are known?
What elements does As12Ca12Ga4 contain?
Where does the data for As12Ca12Ga4 come from?
How It Compares
As12Ca12Ga4 occupies a unique position as a stable semiconducting phase within the broader landscape of calcium-gallium-arsenide intermetallics. While many complex ternary systems are metastable, this compound is notable for its thermodynamic stability, providing a reliable baseline for exploring structure-property relationships in this specific chemical family.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- aflow — Data from AFLOW. Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
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