B3H12N
B3H12N is a metastable, wide-gap insulating compound belonging to the nitride semiconductor class.
About B3H12N
B3H12N is a complex nitride-based compound characterized by its wide-gap insulating electronic profile. Its structural composition places it within the broader family of nitride semiconductors, though it exhibits distinct bonding arrangements compared to traditional binary nitrides.
Due to its position above the thermodynamic hull, this material is considered metastable, making it a subject of interest for researchers studying synthetic pathways and structural diversity. Its rarity and specific electronic nature distinguish it from more common, highly stable nitride materials.
Key Properties
Cross-validated computational properties for B3H12N, aggregated across 5 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 B3H12N. 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 B3H12N, 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. |
|---|---|---|---|---|---|
| — | — | 5.63 | 0.0641 | -0.160 | — |
| Cmcm (No. 63) | orthorhombic | 5.48 | 0.1021 | -4.662 | 0.71 |
| Cmcm (No. 63) | orthorhombic | — | — | — | 0.71 |
| Cmcm (No. 63) | orthorhombic | — | — | — | 0.78 |
| Cmcm (No. 63) | orthorhombic | — | — | — | 0.72 |
| Cmcm (No. 63) | orthorhombic | — | — | — | 0.71 |
| Cmcm (No. 63) | orthorhombic | — | — | 0.000 | — |
Applications
Where B3H12N is used.
Frequently Asked Questions
Common questions about B3H12N, answered from cross-validated data.
What is B3H12N?
B3H12N is a metastable, wide-gap insulating compound belonging to the nitride semiconductor class.
What is B3H12N used for?
What is the band gap of B3H12N?
Is B3H12N a metal, semiconductor, or insulator?
Is B3H12N thermodynamically stable?
What is the crystal structure of B3H12N?
What is the density of B3H12N?
How many polymorphs of B3H12N are known?
What elements does B3H12N contain?
Where does the data for B3H12N come from?
How It Compares
Within the nitride semiconductors class.
Unlike the highly stable and technologically ubiquitous binary nitrides such as BN, GaN, or AlN, B3H12N is a metastable phase that exists far from the thermodynamic ground state. While materials like GaN and InN are prized for their robust performance in optoelectronics, B3H12N represents a more exotic, less conventional member of the nitride class that challenges standard synthesis approaches.
Related Compounds
Other Nitride Semiconductors in the database.
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)
- 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.
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
- nomad — Data from NOMAD (nomad-lab.eu). Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019). (CC-BY-4.0)
Analyze B3H12N in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 85 source databases.
Explore the Platform →