Ba2Cu2O4
Ba2Cu2O4 has a DFT band gap of 0.19–0.28 eV across 10 reported structures in 6 space groups; its lowest-energy polymorph is orthorhombic (Cmcm (No. 63)). Cross-validated across 2 computational databases.
At a glance
Key Properties
Cross-validated computational properties for Ba2Cu2O4, 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.
0.19–0.28 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.
10
2 databases, 6 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for Ba2Cu2O4, 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. |
|---|---|---|---|---|---|
| Cmcm (No. 63) | orthorhombic | 0.00 | 0.0000 | -5.970 | 5.80 |
| P4/mmm (No. 123) | tetragonal | 0.00 | 0.0773 | -5.893 | 6.16 |
| Pmma (No. 51) | orthorhombic | 0.00 | 0.1011 | -5.869 | 5.87 |
| Cmmm (No. 65) | orthorhombic | 0.28 | 0.1050 | -5.865 | 6.06 |
| Pbam (No. 55) | orthorhombic | 0.00 | 0.1098 | -5.861 | 5.79 |
| P21212 (No. 18) | orthorhombic | 0.00 | 0.1119 | -5.859 | 6.07 |
| Pbam (No. 55) | orthorhombic | 0.19 | 0.1140 | -5.857 | 6.09 |
| Pbam (No. 55) | orthorhombic | 0.00 | 0.1141 | -5.856 | 5.79 |
| — | — | — | — | — | 5.57 |
| — | — | — | — | — | 5.76 |
Reference
Frequently Asked Questions
Common questions about Ba2Cu2O4, answered from cross-validated data.
What is the band gap of Ba2Cu2O4?
Ba2Cu2O4 has a DFT-computed band gap of 0.19–0.28 eV across 10 reported structures.
More questions
Is Ba2Cu2O4 a metal, semiconductor, or insulator?
With a band gap up to 0.28 eV it is a semiconductor.
Is Ba2Cu2O4 thermodynamically stable?
Yes — Ba2Cu2O4 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of Ba2Cu2O4?
The lowest-energy reported polymorph of Ba2Cu2O4 is orthorhombic symmetry, space group Cmcm (No. 63).
What is the density of Ba2Cu2O4?
The computed density of the ground-state structure of Ba2Cu2O4 is 5.80 g/cm³.
How many polymorphs of Ba2Cu2O4 are known?
10 structures of Ba2Cu2O4 are reported across 2 databases, spanning 6 distinct space groups.
What elements does Ba2Cu2O4 contain?
Ba2Cu2O4 contains Ba, Cu, and O (3 elements).
Where does the data for Ba2Cu2O4 come from?
Ba2Cu2O4 data is cross-referenced from materials_project, omat24.
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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).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
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