BSe2
This compound is a binary material composed of boron and selenium. It is primarily studied in academic research settings for its potential electronic and structural properties within the field of materials science.
BSe
Overview
Key Properties
Cross-validated computational properties for BSe2, 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.
1.77 eV
Range across DFT structures
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.
0.000 eV/atom
Best (lowest) across sources
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.
On hull (stable)
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
91
3 databases, 21 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for BSe2, 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. |
|---|---|---|---|---|---|
| P21/c (No. 14) | monoclinic | 1.77 | 0.0000 | -12.185 | 3.61 |
| P6mm (No. 183) | Hexagonal | — | — | — | 3.84 |
| P-1 (No. 2) | Triclinic | — | — | — | 4.68 |
| C2/m (No. 12) | Monoclinic | — | — | — | 7.15 |
| P-1 (No. 2) | Triclinic | — | — | — | 3.70 |
| C2/m (No. 12) | Monoclinic | — | — | — | 5.01 |
| P21/m (No. 11) | Monoclinic | — | — | — | 7.18 |
| P2/m (No. 10) | Monoclinic | — | — | — | 4.00 |
| Pmma (No. 51) | Orthorhombic | — | — | — | 5.53 |
| P-1 (No. 2) | Triclinic | — | — | — | 8.28 |
| P1 (No. 1) | Triclinic | — | — | — | 4.23 |
| P-1 (No. 2) | Triclinic | — | — | — | 3.96 |
Uses
Applications
Where BSe2 is used.
academic researchsemiconductor material studies
Reference
Frequently Asked Questions
Common questions about BSe2, answered from cross-validated data.
What is BSe2?
This compound is a binary material composed of boron and selenium. It is primarily studied in academic research settings for its potential electronic and structural properties within the field of materials science.
More questions
What is BSe2 used for?
BSe2 is used in academic research and semiconductor material studies.
What is the band gap of BSe2?
BSe2 has a DFT-computed band gap of 1.77 eV across 91 reported structures.
Is BSe2 a metal, semiconductor, or insulator?
With a band gap up to 1.77 eV it is a semiconductor.
Is BSe2 thermodynamically stable?
Yes — BSe2 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of BSe2?
The lowest-energy reported polymorph of BSe2 is monoclinic symmetry, space group P21/c (No. 14).
What is the density of BSe2?
The computed density of the ground-state structure of BSe2 is 3.61 g/cm³.
How many polymorphs of BSe2 are known?
91 structures of BSe2 are reported across 3 databases, spanning 21 distinct space groups.
What elements does BSe2 contain?
BSe2 contains B and Se (2 elements).
Where does the data for BSe2 come from?
BSe2 data is cross-referenced from materials_project, mpaloe.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
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