B12S
B12S is a metastable semiconducting material formed from boron and sulfur.
About B12S
B12S is a semiconducting compound composed of boron and sulfur. As a metastable phase, it represents a complex structural arrangement that highlights the diverse bonding capabilities of boron-rich systems.
This material is of significant interest to researchers investigating specialized semiconductors. Its existence within the boron-sulfur chemical space provides insights into the formation of non-equilibrium phases that may offer unique electronic behaviors.
Key Properties
Cross-validated computational properties for B12S, 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.
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of B12S. 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 B12S, 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. |
|---|---|---|---|---|---|
| R3m (No. 160) | trigonal | 1.80 | 0.0755 | -6.503 | 2.41 |
| R-3m (No. 166) | trigonal | 0.00 | 0.3890 | 0.337 | — |
| R-3m (No. 166) | trigonal | 0.00 | 0.4115 | -6.167 | 2.37 |
| — | — | 0.00 | 0.4189 | 0.335 | — |
| R3m (No. 160) | trigonal | — | — | — | 2.43 |
| R3m (No. 160) | trigonal | — | — | — | 2.41 |
| R3m (No. 160) | trigonal | — | — | — | 2.42 |
Frequently Asked Questions
Common questions about B12S, answered from cross-validated data.
What is B12S?
B12S is a metastable semiconducting material formed from boron and sulfur.
What is the band gap of B12S?
Is B12S a metal, semiconductor, or insulator?
Is B12S thermodynamically stable?
What is the crystal structure of B12S?
How many polymorphs of B12S are known?
What elements does B12S contain?
Where does the data for B12S come from?
How It Compares
As a specialized boron-rich semiconductor, B12S occupies a distinct niche in materials science. Unlike more conventional binary semiconductors, its metastable nature requires precise synthesis conditions, positioning it as a subject of fundamental study for those exploring the boundaries of structural stability in boron-based compounds.
Data sources & attribution
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (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)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
Analyze B12S in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 85 source databases.
Explore the Platform →