NdCuO2
NdCuO2 has a DFT band gap of 2.41 eV across 4 reported structures in 3 space groups; its lowest-energy polymorph is trigonal (R-3m (No. 166)). Cross-validated across 3 computational databases.
At a glance
Key Properties
Cross-validated computational properties for NdCuO2, 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.
2.41 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)
1 DFT source
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
4
3 databases, 3 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for NdCuO2, 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. |
|---|---|---|---|---|---|
| R-3m (No. 166) | trigonal | 2.41 | 0.0000 | -7.302 | 5.79 |
| I41/a (No. 88) | tetragonal | 0.00 | 0.0000 | -6.703 | 8.60 |
| R-3m (No. 166) | — | — | — | — | — |
| No. 0 | unknown | — | — | — | 2.11 |
Reference
Frequently Asked Questions
Common questions about NdCuO2, answered from cross-validated data.
What is the band gap of NdCuO2?
NdCuO2 has a DFT-computed band gap of 2.41 eV across 4 reported structures.
More questions
Is NdCuO2 a metal, semiconductor, or insulator?
With a band gap up to 2.41 eV it is a semiconductor.
Is NdCuO2 thermodynamically stable?
Yes — NdCuO2 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of NdCuO2?
The lowest-energy reported polymorph of NdCuO2 is trigonal symmetry, space group R-3m (No. 166).
What is the density of NdCuO2?
The computed density of the ground-state structure of NdCuO2 is 5.79 g/cm³.
How many polymorphs of NdCuO2 are known?
4 structures of NdCuO2 are reported across 3 databases, spanning 3 distinct space groups.
What elements does NdCuO2 contain?
NdCuO2 contains Cu, Nd, and O (3 elements).
Where does the data for NdCuO2 come from?
NdCuO2 data is cross-referenced from materials_project, jarvis, cod.
Explore
Related Compounds
Other Spinel Oxide Catalysts in the database.
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).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
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