HfBrN
HfBrN is a thermodynamically stable, semiconducting inorganic compound consisting of hafnium, bromine, and nitrogen.
About HfBrN
HfBrN is a stable inorganic compound composed of hafnium, bromine, and nitrogen. As a thermodynamically stable material located on the convex hull, it represents a robust structural arrangement that is well-represented in materials databases with numerous documented configurations. Its semiconducting nature makes it a subject of interest for researchers investigating electronic materials with tunable properties. The combination of these specific elements allows for a distinct crystalline framework that supports stable phase formation. This compound is primarily utilized in fundamental materials science research to explore the interplay between heavy transition metals and halide-nitride lattices, providing a platform for understanding electronic behavior in complex inorganic systems.
Key Properties
Cross-validated computational properties for HfBrN, 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 HfBrN. 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 HfBrN, 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. |
|---|---|---|---|---|---|
| — | — | 2.27 | 0.0000 | -1.880 | — |
| R-3m (No. 166) | trigonal | 1.86 | 0.0000 | -1.832 | — |
| — | — | 1.99 | 0.0123 | -1.868 | — |
| Pmmn (No. 59) | orthorhombic | 2.20 | 0.0164 | -1.816 | — |
| Pmmn (No. 59) | orthorhombic | 2.13 | 0.0191 | -8.472 | 6.96 |
| R-3m (No. 166) | trigonal | 1.90 | 0.0306 | -8.460 | 7.99 |
| Pmmm (No. 47) | orthorhombic | 0.00 | 0.7194 | -1.113 | — |
| P-6m2 (No. 187) | hexagonal | 0.00 | 2.4020 | 0.570 | — |
| P4mm (No. 99) | tetragonal | 0.00 | 2.6310 | 0.799 | — |
| Pm (No. 6) | monoclinic | — | — | — | 11.82 |
| Pmmn (No. 59) | orthorhombic | — | — | — | 7.28 |
| Pmmn (No. 59) | orthorhombic | — | — | — | 9.12 |
Applications
Where HfBrN is used.
Frequently Asked Questions
Common questions about HfBrN, answered from cross-validated data.
What is HfBrN?
HfBrN is a thermodynamically stable, semiconducting inorganic compound consisting of hafnium, bromine, and nitrogen.
What is HfBrN used for?
What is the band gap of HfBrN?
Is HfBrN a metal, semiconductor, or insulator?
Is HfBrN thermodynamically stable?
What is the crystal structure of HfBrN?
How many polymorphs of HfBrN are known?
What elements does HfBrN contain?
Where does the data for HfBrN come from?
How It Compares
As a unique inorganic compound, HfBrN serves as a foundational example of hafnium-based halide-nitrides. While it does not have direct siblings in this specific dataset, it stands out for its high thermodynamic stability and structural diversity, positioning it as a reliable candidate for further experimental characterization compared to less stable or more elusive synthetic 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.
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
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