Al4Sb4
Al4Sb4 has a DFT band gap of 0.78–1.23 eV across 13 reported structures in 9 space groups; its lowest-energy polymorph is cubic (F-43m (No. 216)). Cross-validated across 5 computational databases.
At a glance
Key Properties
Cross-validated computational properties for Al4Sb4, aggregated across 5 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.
0.78–1.23 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)
3 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
13
5 databases, 9 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for Al4Sb4, 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 | 1.23 | 0.0000 | -16.472 | 4.18 |
| P63mc (No. 186) | hexagonal | 0.92 | 0.0089 | -16.463 | 4.18 |
| Pa-3 (No. 205) | cubic | 0.78 | 0.1170 | -16.355 | 4.48 |
| Cmcm (No. 63) | orthorhombic | 0.00 | 0.1878 | -16.284 | 5.13 |
| I-4m2 (No. 119) | tetragonal | 0.00 | 0.2386 | -16.234 | 5.23 |
| F-43m (No. 216) | — | 1.12 | — | — | — |
| — | — | — | — | — | 3.90 |
| No. 0 | unknown | — | — | — | 1.07 |
| P63/mmc (No. 194) | — | — | — | — | — |
| P213 (No. 198) | — | — | — | — | — |
| P213 (No. 198) | — | — | — | — | — |
| P63/mmc (No. 194) | — | — | — | — | — |
Reference
Frequently Asked Questions
Common questions about Al4Sb4, answered from cross-validated data.
What is the band gap of Al4Sb4?
Al4Sb4 has a DFT-computed band gap of 0.78–1.23 eV across 13 reported structures.
More questions
Is Al4Sb4 a metal, semiconductor, or insulator?
With a band gap up to 1.23 eV it is a semiconductor.
Is Al4Sb4 thermodynamically stable?
Yes — Al4Sb4 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of Al4Sb4?
The lowest-energy reported polymorph of Al4Sb4 is cubic symmetry, space group F-43m (No. 216).
What is the density of Al4Sb4?
The computed density of the ground-state structure of Al4Sb4 is 4.18 g/cm³.
How many polymorphs of Al4Sb4 are known?
13 structures of Al4Sb4 are reported across 5 databases, spanning 9 distinct space groups.
What elements does Al4Sb4 contain?
Al4Sb4 contains Al and Sb (2 elements).
Where does the data for Al4Sb4 come from?
Al4Sb4 data is cross-referenced from materials_project, nomad, omat24, cod, aflow.
Explore
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).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
- 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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