TaAsO4
TaAsO4 is a metastable semiconducting compound containing tantalum, arsenic, and oxygen that is studied for its diverse structural phases.
About TaAsO4
TaAsO4 is a complex inorganic compound composed of tantalum, arsenic, and oxygen. As a metastable material, it represents a unique structural configuration that offers researchers insights into the synthesis and stability of transition metal arsenates.
Its semiconducting electronic character makes it an intriguing candidate for specialized electronic applications. With multiple reported crystal structures, this compound is a subject of ongoing interest for understanding phase transitions and structural polymorphism in metal-arsenic-oxygen systems.
Key Properties
Cross-validated computational properties for TaAsO4, aggregated across 2 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 TaAsO4. 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 TaAsO4, 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. |
|---|---|---|---|---|---|
| Pc (No. 7) | monoclinic | 2.74 | 0.0369 | -2.267 | — |
| Pnna (No. 52) | orthorhombic | 2.67 | 0.0490 | -8.636 | 6.42 |
| Pc (No. 7) | monoclinic | 2.74 | 0.0644 | -8.620 | 6.62 |
| Cmc21 (No. 36) | orthorhombic | 2.88 | 0.0764 | -2.228 | — |
| Cmc21 (No. 36) | orthorhombic | 2.83 | 0.1008 | -8.584 | 6.50 |
| I-4 (No. 82) | tetragonal | 2.15 | 0.5510 | -1.753 | — |
| Pc (No. 7) | monoclinic | — | — | — | 6.81 |
| Cmc21 (No. 36) | orthorhombic | — | — | — | 6.68 |
| Pnna (No. 52) | orthorhombic | — | — | — | 6.60 |
| Pc (No. 7) | monoclinic | — | — | — | 7.17 |
| Cmc21 (No. 36) | orthorhombic | — | — | — | 6.50 |
| Pc (No. 7) | monoclinic | — | — | — | 6.62 |
Applications
Where TaAsO4 is used.
Frequently Asked Questions
Common questions about TaAsO4, answered from cross-validated data.
What is TaAsO4?
TaAsO4 is a metastable semiconducting compound containing tantalum, arsenic, and oxygen that is studied for its diverse structural phases.
What is TaAsO4 used for?
What is the band gap of TaAsO4?
Is TaAsO4 a metal, semiconductor, or insulator?
Is TaAsO4 thermodynamically stable?
What is the crystal structure of TaAsO4?
What is the density of TaAsO4?
How many polymorphs of TaAsO4 are known?
What elements does TaAsO4 contain?
Where does the data for TaAsO4 come from?
How It Compares
As a distinct member within the broader family of metal arsenates, TaAsO4 occupies a specialized niche due to its metastable nature and semiconducting properties, which differentiate it from more common, highly stable oxide insulators.
Data sources & attribution
- 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.
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