As2O7Ti
As2O7Ti is a stable, semiconducting inorganic compound composed of arsenic, oxygen, and titanium.
About As2O7Ti
As2O7Ti is a semiconducting inorganic compound that occupies a stable position on the thermodynamic convex hull. Its unique composition of arsenic, oxygen, and titanium suggests a complex crystalline framework that maintains structural integrity under standard conditions. The material is characterized by its electronic behavior, which places it in the semiconductor category. Given its stability, it serves as a subject of interest for researchers investigating the interplay between transition metals and pnictogen oxides in solid-state chemistry.
Key Properties
Cross-validated computational properties for As2O7Ti, 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 As2O7Ti. Tight agreement means computed properties can be trusted without re-running calculations.
Only 1 independent DFT source (materials_project) reports a hull energy for As2O7Ti, so cross-source agreement can't be assessed yet.
Reported Structures
Lowest-energy structures reported for As2O7Ti, 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 | 2.70 | 0.0000 | -7.377 | 3.77 |
| C2/c (No. 15) | monoclinic | 2.56 | 0.0054 | -7.371 | 4.06 |
| P21/c (No. 14) | monoclinic | 2.27 | 0.1073 | -7.269 | 3.37 |
| P21/c (No. 14) | monoclinic | — | — | — | 3.81 |
| P21/c (No. 14) | monoclinic | — | — | — | 3.52 |
| C2/c (No. 15) | monoclinic | — | — | — | 4.13 |
Frequently Asked Questions
Common questions about As2O7Ti, answered from cross-validated data.
What is As2O7Ti?
As2O7Ti is a stable, semiconducting inorganic compound composed of arsenic, oxygen, and titanium.
What is the band gap of As2O7Ti?
Is As2O7Ti a metal, semiconductor, or insulator?
Is As2O7Ti thermodynamically stable?
What is the crystal structure of As2O7Ti?
What is the density of As2O7Ti?
How many polymorphs of As2O7Ti are known?
What elements does As2O7Ti contain?
Where does the data for As2O7Ti come from?
How It Compares
As2O7Ti represents a distinct chemical entity within the broader landscape of metal-arsenic-oxide systems. As a thermodynamically stable phase, it provides a reliable structural reference point for exploring the electronic properties of titanium-based pnictides, offering a unique configuration compared to more common binary or ternary oxides.
Data sources & attribution
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
- alexandria — Data from Alexandria. Cite: Schmidt et al., npj Comput. Mater. 10, 200 (2024). (CC-BY-4.0)
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