AsBaZn
AsBaZn is a stable, semiconducting ternary compound containing arsenic, barium, and zinc.
About AsBaZn
AsBaZn is a distinct ternary compound composed of arsenic, barium, and zinc. As a thermodynamically stable material located on the convex hull, it represents a robust configuration of these elements that maintains structural integrity under standard conditions.
This compound functions as a semiconductor, positioning it as a candidate for specialized electronic applications. Its unique elemental composition allows for interesting charge carrier behavior, making it a subject of interest for researchers investigating new semiconducting phases.
Key Properties
Cross-validated computational properties for AsBaZn, 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 AsBaZn. Tight agreement means computed properties can be trusted without re-running calculations.
Agreement ScoreA normalized confidence score summarizing how closely independent DFT databases agree. Higher scores mean tighter cross-source agreement.
Hull SpreadDifference between the highest and lowest energy-above-hull values reported by comparable sources. Smaller spread means less thermodynamic disagreement.
Sources ComparedNumber and names of computational sources with comparable entries for this formula.
Space Group ConsensusWhether independent sources predict the same crystal symmetry for the lowest-energy structure.
Reported Structures
Lowest-energy structures reported for AsBaZn, 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. |
|---|---|---|---|---|---|
| Pnma (No. 62) | orthorhombic | 0.30 | 0.0000 | -3.429 | 6.58 |
| I4/mmm (No. 139) | tetragonal | 0.00 | 0.0293 | -3.400 | 6.69 |
| — | — | — | — | — | 5.56 |
| — | — | — | — | — | 5.56 |
| No. 0 | unknown | — | — | — | 0.76 |
Applications
Where AsBaZn is used.
Frequently Asked Questions
Common questions about AsBaZn, answered from cross-validated data.
What is AsBaZn?
AsBaZn is a stable, semiconducting ternary compound containing arsenic, barium, and zinc.
What is AsBaZn used for?
What is the band gap of AsBaZn?
Is AsBaZn a metal, semiconductor, or insulator?
Is AsBaZn thermodynamically stable?
What is the crystal structure of AsBaZn?
What is the density of AsBaZn?
How many polymorphs of AsBaZn are known?
What elements does AsBaZn contain?
Where does the data for AsBaZn come from?
How It Compares
As a unique ternary phase, AsBaZn occupies a specific niche in materials science where its stability and electronic character define its potential. Without direct structural siblings in this immediate class, it serves as a foundational example of how these specific elements can combine into a stable, functional semiconducting framework.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
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