Br4Cu4La4Nb8O28
Br4Cu4La4Nb8O28 has a DFT band gap of 0.23 eV across 7 reported structures in 3 space groups; its lowest-energy polymorph is orthorhombic (Pbam (No. 55)). Cross-validated across 2 computational databases.
At a glance
Key Properties
Cross-validated computational properties for Br4Cu4La4Nb8O28, aggregated across 2 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.
0.23 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.
0.040 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.
Metastable
1 DFT source
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
7
2 databases, 3 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for Br4Cu4La4Nb8O28, 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. |
|---|---|---|---|---|---|
| Pbam (No. 55) | orthorhombic | 0.23 | 0.0404 | -8.246 | 5.22 |
| C2 (No. 5) | monoclinic | 0.00 | 0.0483 | -8.238 | 5.24 |
| P4/mmm (No. 123) | tetragonal | 0.00 | 0.0537 | -8.232 | 5.23 |
| — | — | — | — | — | 5.27 |
| — | — | — | — | — | 3.95 |
| — | — | — | — | — | 5.22 |
| — | — | — | — | — | 5.22 |
Reference
Frequently Asked Questions
Common questions about Br4Cu4La4Nb8O28, answered from cross-validated data.
What is the band gap of Br4Cu4La4Nb8O28?
Br4Cu4La4Nb8O28 has a DFT-computed band gap of 0.23 eV across 7 reported structures.
More questions
Is Br4Cu4La4Nb8O28 a metal, semiconductor, or insulator?
With a band gap up to 0.23 eV it is a semiconductor.
Is Br4Cu4La4Nb8O28 thermodynamically stable?
Br4Cu4La4Nb8O28 has a lowest energy above hull of 0.040 eV/atom (metastable).
What is the crystal structure of Br4Cu4La4Nb8O28?
The lowest-energy reported polymorph of Br4Cu4La4Nb8O28 is orthorhombic symmetry, space group Pbam (No. 55).
What is the density of Br4Cu4La4Nb8O28?
The computed density of the ground-state structure of Br4Cu4La4Nb8O28 is 5.22 g/cm³.
How many polymorphs of Br4Cu4La4Nb8O28 are known?
7 structures of Br4Cu4La4Nb8O28 are reported across 2 databases, spanning 3 distinct space groups.
What elements does Br4Cu4La4Nb8O28 contain?
Br4Cu4La4Nb8O28 contains Br, Cu, La, Nb, and O (5 elements).
Where does the data for Br4Cu4La4Nb8O28 come from?
Br4Cu4La4Nb8O28 data is cross-referenced from materials_project, omat24.
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Related Compounds
Other Cuprate Superconductors 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).
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