NbSeI
NbSeI is a thermodynamically stable, semiconducting ternary compound consisting of niobium, selenium, and iodine.
About NbSeI
NbSeI is a distinct ternary compound composed of niobium, selenium, and iodine. As a thermodynamically stable material situated on the convex hull, it represents a robust structural configuration within its chemical system.
This material exhibits semiconducting electronic character, making it a subject of interest for researchers investigating specialized electronic and optoelectronic behaviors. Its presence across multiple structural databases highlights its significance as a well-documented inorganic phase.
Key Properties
Cross-validated computational properties for NbSeI, 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 NbSeI. 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 NbSeI, 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. |
|---|---|---|---|---|---|
| R3m (No. 160) | trigonal | 0.61 | 0.0000 | -22.094 | 6.04 |
| — | — | 0.28 | 0.0000 | -0.793 | — |
| F-43m (No. 216) | cubic | 0.00 | 0.0000 | -0.758 | — |
| — | — | 0.00 | 0.1168 | -0.676 | — |
| Imm2 (No. 44) | orthorhombic | 0.11 | 0.1213 | -5.905 | 6.02 |
| F-43m (No. 216) | cubic | 0.00 | 0.1296 | -5.897 | 6.05 |
| F-43m (No. 216) | cubic | — | — | — | 6.37 |
| F-43m (No. 216) | cubic | — | — | — | 6.37 |
| P1 (No. 1) | triclinic | — | — | — | 5.78 |
| Cm (No. 8) | monoclinic | — | — | — | 8.17 |
| P1 (No. 1) | triclinic | — | — | — | 4.21 |
| F-43m (No. 216) | cubic | — | — | — | 6.37 |
Applications
Where NbSeI is used.
Frequently Asked Questions
Common questions about NbSeI, answered from cross-validated data.
What is NbSeI?
NbSeI is a thermodynamically stable, semiconducting ternary compound consisting of niobium, selenium, and iodine.
What is NbSeI used for?
What is the band gap of NbSeI?
Is NbSeI a metal, semiconductor, or insulator?
Is NbSeI thermodynamically stable?
What is the crystal structure of NbSeI?
How many polymorphs of NbSeI are known?
What elements does NbSeI contain?
Where does the data for NbSeI come from?
How It Compares
As a unique ternary phase, NbSeI occupies a specialized niche in materials science, serving as a foundational example of how the integration of chalcogens and halogens with transition metals like niobium can yield stable, semiconducting electronic properties.
Data sources & attribution
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- 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)
- 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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