Nb3CuO8
Nb3CuO8 has a DFT band gap of 0.74 eV across 1 reported structure in 1 space group; its reference structure is monoclinic (P21/c (No. 14)). Cross-validated across 1 computational databases.
At a glance
Key Properties
Cross-validated computational properties for Nb3CuO8, aggregated across 1 database.
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.
0.74 eV
Range across DFT structures · ground state: narrow gap
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.
0.014 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.
Near Hull
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
1
1 database, 1 space group
Validation
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of Nb3CuO8. 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.
0.90 / 1.00
Trust tier: medium
Hull SpreadDifference between the highest and lowest energy-above-hull values reported by comparable sources. Smaller spread means less thermodynamic disagreement.
0.024 eV
EAH spread across sources
Sources ComparedNumber and names of computational sources with comparable entries for this formula.
2
jarvis, materials_project
Space Group ConsensusWhether independent sources predict the same crystal symmetry for the lowest-energy structure.
All match
Crystallography
Reported Structures
Lowest-energy structures reported for Nb3CuO8, 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. |
|---|---|---|---|---|---|
| P21/c (No. 14) | monoclinic | 0.74 | 0.0141 | -2.429 | — |
| P21/c (No. 14) | monoclinic | 0.75 | 0.0385 | -8.863 | 5.37 |
| P21/c (No. 14) | monoclinic | — | — | — | 5.57 |
Synthesis
Synthesis Routes
Literature-extracted synthesis procedures targeting Nb3CuO8.
Solid State
Procedure available · ceder_solid_state
Reference
Frequently Asked Questions
Common questions about Nb3CuO8, answered from cross-validated data.
What is the band gap of Nb3CuO8?
Nb3CuO8 has a DFT-computed band gap of 0.74 eV. Standard DFT underestimates band gaps, so the measured gap is typically larger.
More questions
Is Nb3CuO8 a metal, semiconductor, or insulator?
DFT predicts a band gap of up to 0.74 eV (a semiconductor). Measured gaps are typically larger.
Is Nb3CuO8 thermodynamically stable?
Nb3CuO8 has a lowest energy above hull of 0.014 eV/atom (near hull).
What is the crystal structure of Nb3CuO8?
The reference structure of Nb3CuO8 is monoclinic symmetry, space group P21/c (No. 14).
How is Nb3CuO8 synthesized?
Literature-reported routes for Nb3CuO8 include solid state.
What elements does Nb3CuO8 contain?
Nb3CuO8 contains Cu, Nb, and O (3 elements).
Where does the data for Nb3CuO8 come from?
Nb3CuO8 data is cross-referenced from jarvis, materials_project, cod.
Explore
Related Compounds
Other Spinel Oxide Catalysts in the database.
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)
- 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)
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