NbSeI
Niobium selenium iodide is a low-dimensional inorganic compound characterized by its chain-like crystal structure. It is primarily studied in materials science for its unique electronic properties and potential utility in advanced solid-state research.
INbSe
Overview
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.
0.11–0.96 eV
Range across DFT structures
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.
0.000 eV/atom
Best (lowest) across sources
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.
On hull (stable)
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
14
3 databases, 9 space groups
Crystallography
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. |
|---|---|---|---|---|---|
| C2/m (No. 12) | monoclinic | 0.96 | 0.0000 | -4.940 | 5.07 |
| R3m (No. 160) | trigonal | 0.61 | 0.0000 | -22.094 | 6.04 |
| Imm2 (No. 44) | orthorhombic | 0.11 | 0.0000 | -6.062 | 6.02 |
| F-43m (No. 216) | cubic | 0.00 | 0.0083 | -6.054 | 6.05 |
| F-43m (No. 216) | — | — | — | — | — |
| P1 (No. 1) | Triclinic | — | — | — | 5.11 |
| Cm (No. 8) | Monoclinic | — | — | — | 8.17 |
| P1 (No. 1) | Triclinic | — | — | — | 4.21 |
| Pc (No. 7) | Monoclinic | — | — | — | 4.54 |
| P21/m (No. 11) | Monoclinic | — | — | — | 7.29 |
| P1 (No. 1) | Triclinic | — | — | — | 4.18 |
| P1 (No. 1) | Triclinic | — | — | — | 5.78 |
Uses
Applications
Where NbSeI is used.
Solid-state physics researchElectronic materials developmentFundamental structural chemistry studies
Reference
Frequently Asked Questions
Common questions about NbSeI, answered from cross-validated data.
What is NbSeI?
Niobium selenium iodide is a low-dimensional inorganic compound characterized by its chain-like crystal structure. It is primarily studied in materials science for its unique electronic properties and potential utility in advanced solid-state research.
More questions
What is NbSeI used for?
NbSeI is used in solid-state physics research, electronic materials development, and fundamental structural chemistry studies.
What is the band gap of NbSeI?
NbSeI has a DFT-computed band gap of 0.11–0.96 eV across 14 reported structures.
Is NbSeI a metal, semiconductor, or insulator?
With a band gap up to 0.96 eV it is a semiconductor.
Is NbSeI thermodynamically stable?
Yes — NbSeI sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of NbSeI?
The lowest-energy reported polymorph of NbSeI is monoclinic symmetry, space group C2/m (No. 12).
What is the density of NbSeI?
The computed density of the ground-state structure of NbSeI is 5.07 g/cm³.
How many polymorphs of NbSeI are known?
14 structures of NbSeI are reported across 3 databases, spanning 9 distinct space groups.
What elements does NbSeI contain?
NbSeI contains I, Nb, and Se (3 elements).
Where does the data for NbSeI come from?
NbSeI data is cross-referenced from materials_project, jarvis, mpaloe.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
- mpaloe — Data from mpaloe.
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