BiAsO4
BiAsO4 is a stable, insulating crystalline compound containing bismuth, arsenic, and oxygen.
About BiAsO4
BiAsO4 is a thermodynamically stable inorganic compound composed of bismuth, arsenic, and oxygen. As a wide-gap insulator, it exhibits robust electronic properties that make it a subject of interest for fundamental solid-state research and material design.
With multiple reported structures across various databases, this compound demonstrates significant structural diversity. Its stability on the convex hull suggests it is a well-defined phase, providing a reliable platform for studying complex metal-arsenate chemistry.
Key Properties
Cross-validated computational properties for BiAsO4, 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.
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.
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.
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of BiAsO4. Tight agreement means computed properties can be trusted without re-running calculations.
Agreement ScoreA normalized confidence score summarizing how closely independent DFT databases agree. Higher scores mean tighter cross-source agreement.
Hull SpreadDifference between the highest and lowest energy-above-hull values reported by comparable sources. Smaller spread means less thermodynamic disagreement.
Sources ComparedNumber and names of computational sources with comparable entries for this formula.
Space Group ConsensusWhether independent sources predict the same crystal symmetry for the lowest-energy structure.
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. |
|---|---|---|---|---|---|
| — | — | 3.42 | 0.0000 | -1.576 | — |
| I41/a (No. 88) | tetragonal | 3.19 | 0.0000 | -1.422 | — |
| I41/a (No. 88) | tetragonal | 2.75 | 0.0000 | -6.497 | 7.62 |
| — | — | 3.38 | 0.0004 | -1.576 | — |
| — | — | 3.00 | 0.0042 | -1.572 | — |
| — | — | 3.44 | 0.0049 | -1.571 | — |
| P21/c (No. 14) | monoclinic | 3.17 | 0.0069 | -6.490 | 7.18 |
| P21/c (No. 14) | monoclinic | 3.47 | 0.0138 | -1.408 | — |
| — | — | 2.38 | 0.1350 | -1.441 | — |
| P21/c (No. 14) | monoclinic | — | — | — | 7.08 |
| I41/a (No. 88) | tetragonal | — | — | — | 7.65 |
| I41/a (No. 88) | tetragonal | — | — | — | — |
Applications
Where BiAsO4 is used.
Frequently Asked Questions
Common questions about BiAsO4, answered from cross-validated data.
What is BiAsO4?
BiAsO4 is a stable, insulating crystalline compound containing bismuth, arsenic, and oxygen.
What is BiAsO4 used for?
What is the band gap of BiAsO4?
Is BiAsO4 a metal, semiconductor, or insulator?
Is BiAsO4 thermodynamically stable?
What is the crystal structure of BiAsO4?
How many polymorphs of BiAsO4 are known?
What elements does BiAsO4 contain?
Where does the data for BiAsO4 come from?
How It Compares
As a distinct inorganic phase, BiAsO4 represents a stable configuration within the bismuth-arsenic-oxygen system. While it stands as a unique entry in this chemical space, its existence provides a benchmark for understanding the structural preferences and insulating behavior of similar metal-arsenate frameworks.
Data sources & attribution
- oqmd — Data from the OQMD (oqmd.org). Cite: Saal et al., JOM 65, 1501 (2013); Kirklin et al., npj Comp. Mater. 1, 15010 (2015). (CC-BY-4.0)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
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