CBrN
CBrN is an insulating, metastable inorganic compound composed of bromine, carbon, and nitrogen that exhibits significant structural variety.
About CBrN
CBrN is a complex inorganic compound composed of bromine, carbon, and nitrogen. It is characterized as a wide-band-gap insulator, placing it among materials that typically resist electrical conduction under standard conditions.
Due to its position above the thermodynamic hull, this compound is considered metastable or unstable, suggesting that it may require specific synthesis conditions to be realized. Despite this, it remains a subject of interest in structural research, with multiple distinct arrangements documented across various databases.
Key Properties
Cross-validated computational properties for CBrN, 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 CBrN. 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 CBrN, 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. |
|---|---|---|---|---|---|
| — | — | 4.99 | 0.3471 | 0.330 | — |
| — | — | 5.15 | 0.3480 | 0.330 | — |
| Pmmn (No. 59) | orthorhombic | 5.04 | 0.4610 | -6.031 | 2.17 |
| P4/nmm (No. 129) | tetragonal | 4.95 | 0.4744 | -6.018 | 2.07 |
| R3m (No. 160) | trigonal | 4.97 | 0.4945 | 0.488 | — |
| Pmmn (No. 59) | orthorhombic | 4.90 | 0.5134 | 0.507 | — |
| P-6m2 (No. 187) | hexagonal | 0.00 | 3.3900 | 3.384 | — |
| Pm (No. 6) | monoclinic | — | — | — | 4.34 |
| Pm (No. 6) | monoclinic | — | — | — | 4.38 |
| Pmma (No. 51) | orthorhombic | — | — | — | 5.33 |
Frequently Asked Questions
Common questions about CBrN, answered from cross-validated data.
What is CBrN?
CBrN is an insulating, metastable inorganic compound composed of bromine, carbon, and nitrogen that exhibits significant structural variety.
What is the band gap of CBrN?
Is CBrN a metal, semiconductor, or insulator?
Is CBrN thermodynamically stable?
What is the crystal structure of CBrN?
What is the density of CBrN?
How many polymorphs of CBrN are known?
What elements does CBrN contain?
Where does the data for CBrN come from?
How It Compares
As a unique inorganic material, CBrN represents an intriguing case study in structural diversity. While it lacks direct siblings in this specific classification, its existence as a documented, albeit thermodynamically challenging, phase highlights the breadth of potential chemical configurations within the carbon-nitrogen-halogen system.
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)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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