BiAsO4
bismuth arsenate · bismuth(III) arsenate
Bismuth arsenate is an inorganic crystalline compound composed of bismuth, arsenic, and oxygen. It is primarily studied for its structural properties and potential utility in specialized chemical synthesis and materials science research.
AsBiO
Overview
Key Properties
Cross-validated computational properties for bismuth arsenate, 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.
2.87–3.17 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.
12
4 databases, 5 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for BiAsO4, 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. |
|---|---|---|---|---|---|
| I41/a (No. 88) | tetragonal | 2.87 | 0.0000 | -6.497 | 7.62 |
| P21/c (No. 14) | monoclinic | 3.17 | 0.0069 | -6.490 | 7.18 |
| P21/c (No. 14) | — | — | — | — | — |
| I41/a (No. 88) | — | — | — | — | — |
| P1 (No. 1) | Triclinic | — | — | — | 8.91 |
| No. 0 | unknown | — | — | — | 1.80 |
| P1 (No. 1) | Triclinic | — | — | — | 6.95 |
| I41/a (No. 88) | tetragonal | — | — | — | 3.83 |
| C2 (No. 5) | Monoclinic | — | — | — | 7.48 |
| P21/c (No. 14) | Monoclinic | — | — | — | 6.88 |
| P21/c (No. 14) | Monoclinic | — | — | — | 7.48 |
| P21/c (No. 14) | Monoclinic | — | — | — | 7.08 |
Uses
Applications
Where bismuth arsenate is used.
Materials science researchChemical synthesisCatalysis studies
Reference
Frequently Asked Questions
Common questions about bismuth arsenate, answered from cross-validated data.
What is BiAsO4?
Bismuth arsenate is an inorganic crystalline compound composed of bismuth, arsenic, and oxygen. It is primarily studied for its structural properties and potential utility in specialized chemical synthesis and materials science research.
More questions
What is BiAsO4 used for?
bismuth arsenate (BiAsO4) is used in materials science research, chemical synthesis, and catalysis studies.
What is the band gap of BiAsO4?
bismuth arsenate (BiAsO4) has a DFT-computed band gap of 2.87–3.17 eV across 12 reported structures.
Is BiAsO4 a metal, semiconductor, or insulator?
With a wide band gap up to 3.17 eV it is an insulator / wide-band-gap material.
Is BiAsO4 thermodynamically stable?
Yes — bismuth arsenate (BiAsO4) sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of BiAsO4?
The lowest-energy reported polymorph of bismuth arsenate (BiAsO4) is tetragonal symmetry, space group I41/a (No. 88).
What is the density of BiAsO4?
The computed density of the ground-state structure of bismuth arsenate (BiAsO4) is 7.62 g/cm³.
How many polymorphs of BiAsO4 are known?
12 structures of BiAsO4 are reported across 4 databases, spanning 5 distinct space groups.
What elements does BiAsO4 contain?
bismuth arsenate (BiAsO4) contains As, Bi, and O (3 elements).
Where does the data for BiAsO4 come from?
BiAsO4 data is cross-referenced from materials_project, jarvis, mpaloe, cod.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
- mpaloe — Data from mpaloe.
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
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