TaHO3
Tantalic acid, Tantalum hydroxide oxide
Tantalic acid is a chemical compound containing tantalum, oxygen, and hydrogen. It is primarily utilized as a precursor in the synthesis of various tantalum-based materials and ceramics.
HOTa
Overview
Key Properties
Cross-validated computational properties for TaHO3, 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.
2.94 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.
0.077 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.
Metastable
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
5
3 databases, 1 space group
Crystallography
Reported Structures
Lowest-energy structures reported for TaHO3, 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/amd (No. 141) | tetragonal | 2.94 | 0.0771 | -8.671 | 4.96 |
| I41/amd (No. 141) | — | — | — | — | — |
| I41/amd (No. 141) | Tetragonal | — | — | — | 5.22 |
| I41/amd (No. 141) | Tetragonal | — | — | — | 4.96 |
| I41/amd (No. 141) | Tetragonal | — | — | — | 5.05 |
Uses
Applications
Where TaHO3 is used.
Catalyst synthesisCeramic manufacturingPrecursor for tantalum oxides
Reference
Frequently Asked Questions
Common questions about TaHO3, answered from cross-validated data.
What is TaHO3?
Tantalic acid is a chemical compound containing tantalum, oxygen, and hydrogen. It is primarily utilized as a precursor in the synthesis of various tantalum-based materials and ceramics.
More questions
What is TaHO3 used for?
TaHO3 is used in catalyst synthesis, ceramic manufacturing, and precursor for tantalum oxides.
What is the band gap of TaHO3?
TaHO3 has a DFT-computed band gap of 2.94 eV across 5 reported structures.
Is TaHO3 a metal, semiconductor, or insulator?
With a band gap up to 2.94 eV it is a semiconductor.
Is TaHO3 thermodynamically stable?
TaHO3 has a lowest energy above hull of 0.077 eV/atom (metastable).
What is the crystal structure of TaHO3?
The lowest-energy reported polymorph of TaHO3 is tetragonal symmetry, space group I41/amd (No. 141).
What is the density of TaHO3?
The computed density of the ground-state structure of TaHO3 is 4.96 g/cm³.
How many polymorphs of TaHO3 are known?
5 structures of TaHO3 are reported across 3 databases, spanning 1 distinct space group.
What elements does TaHO3 contain?
TaHO3 contains H, O, and Ta (3 elements).
Where does the data for TaHO3 come from?
TaHO3 data is cross-referenced from materials_project, jarvis, mpaloe.
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.
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