TiBrN
TiBrN is a thermodynamically stable semiconducting compound composed of titanium, bromine, and nitrogen.
About TiBrN
TiBrN is a distinct inorganic compound characterized by its semiconducting electronic nature. As a material that sits on the convex hull, it exhibits notable thermodynamic stability, making it a subject of interest for researchers investigating stable ternary phases containing titanium, bromine, and nitrogen.
Given its structural diversity, with multiple reported configurations across databases, this compound serves as a valuable entry point for understanding the interplay between transition metals and p-block elements. Its stability profile suggests potential for synthesis and further functional exploration in solid-state chemistry.
Key Properties
Cross-validated computational properties for TiBrN, 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 TiBrN. 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 TiBrN, 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. |
|---|---|---|---|---|---|
| Pmmn (No. 59) | orthorhombic | 0.62 | 0.0000 | -1.497 | — |
| — | — | 0.61 | 0.0000 | -1.520 | — |
| Pmmn (No. 59) | orthorhombic | 0.56 | 0.1399 | -7.456 | 4.13 |
| Pmmn (No. 59) | orthorhombic | — | — | — | 4.30 |
| Cm (No. 8) | monoclinic | — | — | — | 5.30 |
| Cm (No. 8) | monoclinic | — | — | — | 7.34 |
| Cm (No. 8) | monoclinic | — | — | — | 4.22 |
Frequently Asked Questions
Common questions about TiBrN, answered from cross-validated data.
What is TiBrN?
TiBrN is a thermodynamically stable semiconducting compound composed of titanium, bromine, and nitrogen.
What is the band gap of TiBrN?
Is TiBrN a metal, semiconductor, or insulator?
Is TiBrN thermodynamically stable?
What is the crystal structure of TiBrN?
How many polymorphs of TiBrN are known?
What elements does TiBrN contain?
Where does the data for TiBrN come from?
How It Compares
As a unique ternary phase, TiBrN represents a specialized structural arrangement within the broader landscape of titanium-based halides and nitrides. Without direct structural siblings in this specific chemical family, it stands as a singular example of how these elements can integrate into a stable, semiconducting lattice.
Data sources & attribution
- 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)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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