B6As
B6As is a stable, semiconducting boron-arsenic compound known for its structural complexity.
About B6As
B6As is a semiconducting compound composed of boron and arsenic. As a thermodynamically stable phase residing on the convex hull, it represents a robust material choice for applications requiring structural integrity under various conditions.
The compound is characterized by its significant structural diversity, with numerous reported configurations across multiple databases. This complexity makes it a compelling subject for researchers investigating the interplay between boron-rich frameworks and semiconducting electronic properties.
Key Properties
Cross-validated computational properties for B6As, 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 B6As. 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 B6As, 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. |
|---|---|---|---|---|---|
| — | — | 2.79 | 0.0000 | -0.171 | — |
| R-3m (No. 166) | trigonal | 2.74 | 0.0000 | -0.170 | — |
| R-3m (No. 166) | trigonal | 2.65 | 0.0000 | -8.607 | 3.59 |
| P1 (No. 1) | triclinic | — | — | — | 4.09 |
| P1 (No. 1) | triclinic | — | — | — | 3.06 |
| P1 (No. 1) | triclinic | — | — | — | 3.08 |
| Cm (No. 8) | monoclinic | — | — | — | 2.46 |
| R-3m (No. 166) | trigonal | — | — | — | 3.55 |
| R-3m (No. 166) | trigonal | — | — | — | 3.59 |
| Cm (No. 8) | monoclinic | — | — | — | 2.44 |
| Cm (No. 8) | monoclinic | — | — | — | 2.42 |
| R-3m (No. 166) | trigonal | — | — | — | 3.61 |
Applications
Where B6As is used.
Frequently Asked Questions
Common questions about B6As, answered from cross-validated data.
What is B6As?
B6As is a stable, semiconducting boron-arsenic compound known for its structural complexity.
What is B6As used for?
What is the band gap of B6As?
Is B6As a metal, semiconductor, or insulator?
Is B6As thermodynamically stable?
What is the crystal structure of B6As?
How many polymorphs of B6As are known?
What elements does B6As contain?
Where does the data for B6As come from?
How It Compares
As a standalone member of its specific boride grouping, B6As serves as a primary reference point for understanding the stability and electronic behavior of boron-arsenic systems. Its position on the convex hull establishes it as a baseline for comparing the thermodynamic favorability of other potential boron-based semiconductor phases.
Data sources & attribution
- oqmd — Data from the OQMD (oqmd.org). Cite: Saal et al., JOM 65, 1501 (2013); Kirklin et al., npj Comp. Mater. 1, 15010 (2015). (CC-BY-4.0)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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