As4Fe4O16
As4Fe4O16 has a DFT band gap of 1.30–1.56 eV across 8 reported structures in 3 space groups; its lowest-energy polymorph is monoclinic (P21/c (No. 14)). Cross-validated across 3 computational databases.
At a glance
Key Properties
Cross-validated computational properties for As4Fe4O16, 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.
1.30–1.56 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)
1 DFT source
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
8
3 databases, 3 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for As4Fe4O16, 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. |
|---|---|---|---|---|---|
| P21/c (No. 14) | monoclinic | 1.56 | 0.0000 | -7.188 | 4.30 |
| Imma (No. 74) | orthorhombic | 1.30 | 0.0221 | -7.166 | 4.04 |
| No. 0 | unknown | — | — | — | 0.64 |
| No. 0 | unknown | — | — | — | 0.65 |
| No. 0 | unknown | — | — | — | 0.65 |
| No. 0 | unknown | — | — | — | 1.09 |
| No. 0 | unknown | — | — | — | 0.64 |
| P21/c (No. 14) | — | — | — | — | — |
Reference
Frequently Asked Questions
Common questions about As4Fe4O16, answered from cross-validated data.
What is the band gap of As4Fe4O16?
As4Fe4O16 has a DFT-computed band gap of 1.30–1.56 eV across 8 reported structures.
More questions
Is As4Fe4O16 a metal, semiconductor, or insulator?
With a band gap up to 1.56 eV it is a semiconductor.
Is As4Fe4O16 thermodynamically stable?
Yes — As4Fe4O16 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of As4Fe4O16?
The lowest-energy reported polymorph of As4Fe4O16 is monoclinic symmetry, space group P21/c (No. 14).
What is the density of As4Fe4O16?
The computed density of the ground-state structure of As4Fe4O16 is 4.30 g/cm³.
How many polymorphs of As4Fe4O16 are known?
8 structures of As4Fe4O16 are reported across 3 databases, spanning 3 distinct space groups.
What elements does As4Fe4O16 contain?
As4Fe4O16 contains As, Fe, and O (3 elements).
Where does the data for As4Fe4O16 come from?
As4Fe4O16 data is cross-referenced from materials_project, cod, aflow.
Explore
Related Compounds
Other Oxide Oxygen-Evolution Catalysts in the database.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- 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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