As4Ba2
As4Ba2 is a thermodynamically stable semiconducting compound composed of barium and arsenic.
About As4Ba2
As4Ba2 is a binary arsenide compound that exhibits semiconducting electronic behavior. As a thermodynamically stable phase located on the convex hull, it represents a robust structural arrangement of barium and arsenic atoms.
This material is of significant interest in solid-state chemistry due to its structural diversity, with numerous reported configurations across various databases. Its stability and electronic properties make it a subject of ongoing investigation for potential applications in specialized semiconductor technologies.
Key Properties
Cross-validated computational properties for As4Ba2, 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.
Reported Structures
Lowest-energy structures reported for As4Ba2, 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 | 0.41 | 0.0000 | -4.532 | 5.23 |
| I4/mcm (No. 140) | — | — | — | — | — |
| C2/m (No. 12) | — | — | — | — | — |
| P63/mmc (No. 194) | — | — | — | — | — |
| Cmcm (No. 63) | — | — | — | — | — |
| P63/mmc (No. 194) | — | — | — | — | — |
| Pnnm (No. 58) | — | — | — | — | — |
| P63/mmc (No. 194) | — | — | — | — | — |
| C2/m (No. 12) | — | — | — | — | — |
| I41/amd (No. 141) | — | — | — | — | — |
| — | — | — | — | — | 4.79 |
| Cm (No. 8) | — | — | — | — | — |
Applications
Where As4Ba2 is used.
Frequently Asked Questions
Common questions about As4Ba2, answered from cross-validated data.
What is As4Ba2?
As4Ba2 is a thermodynamically stable semiconducting compound composed of barium and arsenic.
What is As4Ba2 used for?
What is the band gap of As4Ba2?
Is As4Ba2 a metal, semiconductor, or insulator?
Is As4Ba2 thermodynamically stable?
What is the crystal structure of As4Ba2?
What is the density of As4Ba2?
How many polymorphs of As4Ba2 are known?
What elements does As4Ba2 contain?
Where does the data for As4Ba2 come from?
How It Compares
As a standalone binary arsenide, As4Ba2 serves as a foundational example of stable stoichiometry within the barium-arsenic system, demonstrating the structural complexity possible in this class of semiconducting materials.
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).
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