As2Ti2
This compound is a binary intermetallic material composed of arsenic and titanium. It is primarily studied by researchers investigating the structural and electronic properties of transition metal pnictides.
AsTi
Overview
Key Properties
Cross-validated computational properties for As2Ti2, 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.
Metallic / not reported
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)
3 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
34
4 databases, 13 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for As2Ti2, 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. |
|---|---|---|---|---|---|
| P63/mmc (No. 194) | hexagonal | 0.00 | 0.0000 | -14.877 | 5.89 |
| P63/mmc (No. 194) | hexagonal | 0.00 | 0.0110 | -14.865 | 5.77 |
| P63/mmc (No. 194) | hexagonal | 0.00 | 0.2350 | -14.641 | 5.74 |
| P63/mmc (No. 194) | — | — | — | — | — |
| P4/mmm (No. 123) | — | — | — | — | — |
| R-3m (No. 166) | — | — | — | — | — |
| Cmcm (No. 63) | — | — | — | — | — |
| P63/mmc (No. 194) | — | — | — | — | — |
| Fd-3m (No. 227) | — | — | — | — | — |
| C2/m (No. 12) | — | — | — | — | — |
| P4/nmm (No. 129) | — | — | — | — | — |
| P4/nmm (No. 129) | — | — | — | — | — |
Uses
Applications
Where As2Ti2 is used.
Materials science researchSolid-state chemistry studies
Reference
Frequently Asked Questions
Common questions about As2Ti2, answered from cross-validated data.
What is As2Ti2?
This compound is a binary intermetallic material composed of arsenic and titanium. It is primarily studied by researchers investigating the structural and electronic properties of transition metal pnictides.
More questions
What is As2Ti2 used for?
As2Ti2 is used in materials science research and solid-state chemistry studies.
What is the band gap of As2Ti2?
As2Ti2 is computed to be metallic (no band gap) in the reported DFT structures.
Is As2Ti2 a metal, semiconductor, or insulator?
Computed band structures report no gap, so it is metallic.
Is As2Ti2 thermodynamically stable?
Yes — As2Ti2 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of As2Ti2?
The lowest-energy reported polymorph of As2Ti2 is hexagonal symmetry, space group P63/mmc (No. 194).
What is the density of As2Ti2?
The computed density of the ground-state structure of As2Ti2 is 5.89 g/cm³.
How many polymorphs of As2Ti2 are known?
34 structures of As2Ti2 are reported across 4 databases, spanning 13 distinct space groups.
What elements does As2Ti2 contain?
As2Ti2 contains As and Ti (2 elements).
Where does the data for As2Ti2 come from?
As2Ti2 data is cross-referenced from materials_project, aflow, nomad, omat24.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- aflow — Data from AFLOW. Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012).
- nomad — Data from NOMAD. Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
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