Nb4O10
Nb4O10 has a DFT band gap of 0.98–2.60 eV across 22 reported structures in 10 space groups; its lowest-energy polymorph is monoclinic (P2 (No. 3)). Cross-validated across 3 computational databases.
At a glance
Key Properties
Cross-validated computational properties for Nb4O10, 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.
0.98–2.60 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.
22
3 databases, 10 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for Nb4O10, 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. |
|---|---|---|---|---|---|
| P2 (No. 3) | monoclinic | 1.77 | 0.0000 | -9.455 | 4.30 |
| P1 (No. 1) | triclinic | 1.76 | 0.0004 | -9.454 | 4.26 |
| C2/m (No. 12) | monoclinic | 1.97 | 0.0055 | -9.449 | 4.34 |
| I4/mmm (No. 139) | tetragonal | 1.56 | 0.0065 | -9.448 | 4.32 |
| C2/m (No. 12) | monoclinic | 2.17 | 0.0075 | -9.447 | 4.38 |
| P-1 (No. 2) | triclinic | 2.22 | 0.0119 | -9.443 | 4.48 |
| C2/c (No. 15) | monoclinic | 2.52 | 0.0166 | -9.438 | 5.10 |
| P212121 (No. 19) | orthorhombic | 2.52 | 0.0592 | -9.395 | 3.46 |
| P21/m (No. 11) | monoclinic | 2.60 | 0.0602 | -9.394 | 4.30 |
| P1 (No. 1) | triclinic | 0.98 | 0.1817 | -9.273 | 4.26 |
| C2 (No. 5) | monoclinic | 1.85 | 0.3420 | -9.113 | 5.30 |
| — | — | — | — | — | 3.73 |
Reference
Frequently Asked Questions
Common questions about Nb4O10, answered from cross-validated data.
What is the band gap of Nb4O10?
Nb4O10 has a DFT-computed band gap of 0.98–2.60 eV across 22 reported structures.
More questions
Is Nb4O10 a metal, semiconductor, or insulator?
With a band gap up to 2.60 eV it is a semiconductor.
Is Nb4O10 thermodynamically stable?
Yes — Nb4O10 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of Nb4O10?
The lowest-energy reported polymorph of Nb4O10 is monoclinic symmetry, space group P2 (No. 3).
What is the density of Nb4O10?
The computed density of the ground-state structure of Nb4O10 is 4.30 g/cm³.
How many polymorphs of Nb4O10 are known?
22 structures of Nb4O10 are reported across 3 databases, spanning 10 distinct space groups.
What elements does Nb4O10 contain?
Nb4O10 contains Nb and O (2 elements).
Where does the data for Nb4O10 come from?
Nb4O10 data is cross-referenced from materials_project, omat24, aflow.
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Related Compounds
Other Electrochromic and Refractory-Metal Oxides in the database.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
- aflow — Data from AFLOW. Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012).
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