Al4P4
Al4P4 has a DFT band gap of 1.63–2.82 eV across 13 reported structures in 7 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 Al4P4, 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.
1.63–2.82 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, 7 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for Al4P4, 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 | 1.63 | 0.0000 | -8.604 | 2.35 |
| P63mc (No. 186) | hexagonal | 1.95 | 0.0044 | -8.600 | 2.35 |
| P4/mbm (No. 127) | tetragonal | 2.39 | 0.6683 | -7.936 | 0.53 |
| F-43m (No. 216) | — | 2.82 | — | — | — |
| F-43m (No. 216) | — | 2.39 | — | — | — |
| F-43m (No. 216) | — | 1.68 | — | — | — |
| No. 0 | unknown | — | — | — | 0.59 |
| P63/mmc (No. 194) | — | — | — | — | — |
| F-43m (No. 216) | — | — | — | — | — |
| Pmmn (No. 59) | — | — | — | — | — |
| P213 (No. 198) | — | — | — | — | — |
| — | — | — | — | — | 1.17 |
Reference
Frequently Asked Questions
Common questions about Al4P4, answered from cross-validated data.
What is the band gap of Al4P4?
Al4P4 has a DFT-computed band gap of 1.63–2.82 eV across 13 reported structures.
More questions
Is Al4P4 a metal, semiconductor, or insulator?
With a band gap up to 2.82 eV it is a semiconductor.
Is Al4P4 thermodynamically stable?
Yes — Al4P4 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of Al4P4?
The lowest-energy reported polymorph of Al4P4 is cubic symmetry, space group F-43m (No. 216).
What is the density of Al4P4?
The computed density of the ground-state structure of Al4P4 is 2.35 g/cm³.
How many polymorphs of Al4P4 are known?
13 structures of Al4P4 are reported across 5 databases, spanning 7 distinct space groups.
What elements does Al4P4 contain?
Al4P4 contains Al and P (2 elements).
Where does the data for Al4P4 come from?
Al4P4 data is cross-referenced from materials_project, nomad, cod, aflow, omat24.
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).
- 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).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
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