As4Ta2
As4Ta2 is a thermodynamically stable semimetallic compound composed of tantalum and arsenic.
About As4Ta2
As4Ta2 is a binary arsenide characterized by its status as a thermodynamically stable phase located on the convex hull. Its electronic structure exhibits semimetallic behavior, positioning it as a near-zero-gap material of interest for fundamental condensed matter studies.
Given its high data richness across multiple structural databases, this compound serves as a reliable reference point for tantalum-arsenic systems. Its stability ensures it remains a persistent phase, making it a valuable subject for investigating the interplay between transition metals and pnictogens.
Key Properties
Cross-validated computational properties for As4Ta2, 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.
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.
Reported Structures
Lowest-energy structures reported for As4Ta2, 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. |
|---|---|---|---|---|---|
| C2/m (No. 12) | monoclinic | 0.01 | 0.0000 | -26.534 | 10.13 |
| I41/amd (No. 141) | — | — | — | — | — |
| I4/mcm (No. 140) | — | — | — | — | — |
| Fd-3m (No. 227) | — | — | — | — | — |
| C2/m (No. 12) | — | — | — | — | — |
| Pnnm (No. 58) | — | — | — | — | — |
| Pnnm (No. 58) | — | — | — | — | — |
| P63/mmc (No. 194) | — | — | — | — | — |
| P6/mmm (No. 191) | — | — | — | — | — |
| C2/m (No. 12) | — | — | — | — | — |
| I4/mmm (No. 139) | — | — | — | — | — |
| I41/amd (No. 141) | — | — | — | — | — |
Applications
Where As4Ta2 is used.
Frequently Asked Questions
Common questions about As4Ta2, answered from cross-validated data.
What is As4Ta2?
As4Ta2 is a thermodynamically stable semimetallic compound composed of tantalum and arsenic.
What is As4Ta2 used for?
What is the band gap of As4Ta2?
Is As4Ta2 a metal, semiconductor, or insulator?
Is As4Ta2 thermodynamically stable?
What is the crystal structure of As4Ta2?
What is the density of As4Ta2?
How many polymorphs of As4Ta2 are known?
What elements does As4Ta2 contain?
Where does the data for As4Ta2 come from?
How It Compares
As a stable binary phase, As4Ta2 represents a well-defined architecture within the broader landscape of tantalum-arsenic compounds. While it lacks direct structural siblings in this specific dataset, its thermodynamic stability and semimetallic nature distinguish it as a robust candidate for exploring electronic properties in metal-pnictide systems.
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).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
- nomad — Data from NOMAD. Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019).
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