As4Ga4
As4Ga4 has a DFT band gap of 0.19–0.54 eV across 21 reported structures in 13 space groups; its lowest-energy polymorph is cubic (F-43m (No. 216)). Cross-validated across 4 computational databases.
At a glance
Key Properties
Cross-validated computational properties for As4Ga4, 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.
0.19–0.54 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.
21
4 databases, 13 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for As4Ga4, 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. |
|---|---|---|---|---|---|
| F-43m (No. 216) | cubic | 0.19 | 0.0000 | -13.521 | 5.05 |
| P63mc (No. 186) | hexagonal | 0.22 | 0.0055 | -13.516 | 5.28 |
| Pa-3 (No. 205) | cubic | 0.00 | 0.1440 | -13.377 | 5.48 |
| Imm2 (No. 44) | orthorhombic | 0.00 | 0.3481 | -13.173 | 6.20 |
| I-4m2 (No. 119) | tetragonal | 0.00 | 0.3527 | -13.169 | 6.21 |
| P1 (No. 1) | triclinic | 0.00 | 0.4098 | -13.112 | 5.08 |
| P1 (No. 1) | triclinic | 0.01 | 0.4105 | -13.111 | 4.98 |
| P1 (No. 1) | triclinic | 0.00 | 0.4125 | -13.109 | 5.04 |
| P4/mmm (No. 123) | tetragonal | 0.00 | 0.4235 | -13.098 | 5.96 |
| P1 (No. 1) | triclinic | 0.00 | 0.4281 | -13.093 | 5.12 |
| Pmm2 (No. 25) | orthorhombic | 0.00 | 0.4445 | -13.077 | 6.04 |
| P1 (No. 1) | triclinic | 0.00 | 0.4603 | -13.061 | 5.16 |
Reference
Frequently Asked Questions
Common questions about As4Ga4, answered from cross-validated data.
What is the band gap of As4Ga4?
As4Ga4 has a DFT-computed band gap of 0.19–0.54 eV across 21 reported structures.
More questions
Is As4Ga4 a metal, semiconductor, or insulator?
With a band gap up to 0.54 eV it is a semiconductor.
Is As4Ga4 thermodynamically stable?
Yes — As4Ga4 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of As4Ga4?
The lowest-energy reported polymorph of As4Ga4 is cubic symmetry, space group F-43m (No. 216).
What is the density of As4Ga4?
The computed density of the ground-state structure of As4Ga4 is 5.05 g/cm³.
How many polymorphs of As4Ga4 are known?
21 structures of As4Ga4 are reported across 4 databases, spanning 13 distinct space groups.
What elements does As4Ga4 contain?
As4Ga4 contains As and Ga (2 elements).
Where does the data for As4Ga4 come from?
As4Ga4 data is cross-referenced from materials_project, nomad, cod, aflow.
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Related Compounds
Other III-V Semiconductors in the database.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- nomad — Data from NOMAD. Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
- aflow — Data from AFLOW. Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012).
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