Ca2Cu2O5
Ca2Cu2O5 has a DFT band gap of 0.99 eV across 9 reported structures in 3 space groups; its lowest-energy polymorph is orthorhombic (Pna21 (No. 33)). Cross-validated across 2 computational databases.
At a glance
Key Properties
Cross-validated computational properties for Ca2Cu2O5, 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.
0.99 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.
9
2 databases, 3 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for Ca2Cu2O5, 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. |
|---|---|---|---|---|---|
| Pna21 (No. 33) | orthorhombic | 0.99 | 0.0000 | -6.176 | 4.11 |
| Pbam (No. 55) | orthorhombic | 0.00 | 0.1254 | -6.050 | 4.50 |
| Ima2 (No. 46) | orthorhombic | 0.00 | 0.1380 | -6.038 | 4.31 |
| Ima2 (No. 46) | Orthorhombic | — | — | — | 4.31 |
| Ima2 (No. 46) | Orthorhombic | — | — | — | 4.54 |
| Ima2 (No. 46) | Orthorhombic | — | — | — | 4.47 |
| Pbam (No. 55) | Orthorhombic | — | — | — | 4.50 |
| Pbam (No. 55) | Orthorhombic | — | — | — | 4.86 |
| Pbam (No. 55) | Orthorhombic | — | — | — | 4.73 |
Reference
Frequently Asked Questions
Common questions about Ca2Cu2O5, answered from cross-validated data.
What is the band gap of Ca2Cu2O5?
Ca2Cu2O5 has a DFT-computed band gap of 0.99 eV across 9 reported structures.
More questions
Is Ca2Cu2O5 a metal, semiconductor, or insulator?
With a band gap up to 0.99 eV it is a semiconductor.
Is Ca2Cu2O5 thermodynamically stable?
Yes — Ca2Cu2O5 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of Ca2Cu2O5?
The lowest-energy reported polymorph of Ca2Cu2O5 is orthorhombic symmetry, space group Pna21 (No. 33).
What is the density of Ca2Cu2O5?
The computed density of the ground-state structure of Ca2Cu2O5 is 4.11 g/cm³.
How many polymorphs of Ca2Cu2O5 are known?
9 structures of Ca2Cu2O5 are reported across 2 databases, spanning 3 distinct space groups.
What elements does Ca2Cu2O5 contain?
Ca2Cu2O5 contains Ca, Cu, and O (3 elements).
Where does the data for Ca2Cu2O5 come from?
Ca2Cu2O5 data is cross-referenced from materials_project, mpaloe.
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).
- mpaloe — Data from mpaloe.
Analyze Ca2Cu2O5 in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 53 integrated data sources.
Explore the Platform →