Ba2Cu1O6U1
Ba2Cu1O6U1 has a DFT band gap of 0.07 eV across 8 reported structures in 2 space groups; its lowest-energy polymorph is tetragonal (I4/m (No. 87)). Cross-validated across 2 computational databases.
At a glance
Key Properties
Cross-validated computational properties for Ba2Cu1O6U1, 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.
0.07 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.
0.008 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 (likely stable)
1 DFT source
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
8
2 databases, 2 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for Ba2Cu1O6U1, 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. |
|---|---|---|---|---|---|
| I4/m (No. 87) | tetragonal | 0.07 | 0.0085 | -7.881 | 7.29 |
| I4/mmm (No. 139) | tetragonal | 0.00 | 0.0087 | -7.881 | 7.25 |
| I4/mmm (No. 139) | tetragonal | 0.00 | 0.3490 | -7.540 | 5.19 |
| I4/mmm (No. 139) | — | — | — | — | — |
| I4/mmm (No. 139) | — | — | — | — | — |
| I4/mmm (No. 139) | — | — | — | — | — |
| I4/m (No. 87) | — | — | — | — | — |
| I4/m (No. 87) | — | — | — | — | — |
Reference
Frequently Asked Questions
Common questions about Ba2Cu1O6U1, answered from cross-validated data.
What is the band gap of Ba2Cu1O6U1?
Ba2Cu1O6U1 has a DFT-computed band gap of 0.07 eV across 8 reported structures.
More questions
Is Ba2Cu1O6U1 a metal, semiconductor, or insulator?
With a near-zero band gap it behaves as a (semi)metal.
Is Ba2Cu1O6U1 thermodynamically stable?
Ba2Cu1O6U1 has a lowest energy above hull of 0.008 eV/atom (near hull (likely stable)).
What is the crystal structure of Ba2Cu1O6U1?
The lowest-energy reported polymorph of Ba2Cu1O6U1 is tetragonal symmetry, space group I4/m (No. 87).
What is the density of Ba2Cu1O6U1?
The computed density of the ground-state structure of Ba2Cu1O6U1 is 7.29 g/cm³.
How many polymorphs of Ba2Cu1O6U1 are known?
8 structures of Ba2Cu1O6U1 are reported across 2 databases, spanning 2 distinct space groups.
What elements does Ba2Cu1O6U1 contain?
Ba2Cu1O6U1 contains Ba, Cu, O, and U (4 elements).
Where does the data for Ba2Cu1O6U1 come from?
Ba2Cu1O6U1 data is cross-referenced from materials_project, aflow.
Explore
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).
- aflow — Data from AFLOW. Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012).
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