Ca2O6Zr2
Ca2O6Zr2 has a DFT band gap of 3.21–3.83 eV across 15 reported structures in 7 space groups; its lowest-energy polymorph is orthorhombic (Pnma (No. 62)). Cross-validated across 3 computational databases.
Overview
Key Properties
Cross-validated computational properties for Ca2O6Zr2, 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.
3.21–3.83 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)
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
15
3 databases, 7 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for Ca2O6Zr2, 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. |
|---|---|---|---|---|---|
| Pnma (No. 62) | orthorhombic | 3.83 | 0.0000 | -8.750 | 4.60 |
| Pba2 (No. 32) | orthorhombic | 3.74 | 0.0254 | -8.724 | 4.39 |
| Pm-3m (No. 221) | cubic | 3.21 | 0.1919 | -8.558 | 4.14 |
| R3c (No. 161) | — | — | — | — | — |
| R3c (No. 161) | — | — | — | — | — |
| I4/mcm (No. 140) | — | — | — | — | — |
| R3c (No. 161) | — | — | — | — | — |
| R-3 (No. 148) | — | — | — | — | — |
| I4/mcm (No. 140) | — | — | — | — | — |
| R3c (No. 161) | — | — | — | — | — |
| R-3c (No. 167) | — | — | — | — | — |
| R-3 (No. 148) | — | — | — | — | — |
Reference
Frequently Asked Questions
Common questions about Ca2O6Zr2, answered from cross-validated data.
What is the band gap of Ca2O6Zr2?
Ca2O6Zr2 has a DFT-computed band gap of 3.21–3.83 eV across 15 reported structures.
More questions
Is Ca2O6Zr2 a metal, semiconductor, or insulator?
With a wide band gap up to 3.83 eV it is an insulator / wide-band-gap material.
Is Ca2O6Zr2 thermodynamically stable?
Yes — Ca2O6Zr2 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of Ca2O6Zr2?
The lowest-energy reported polymorph of Ca2O6Zr2 is orthorhombic symmetry, space group Pnma (No. 62).
What is the density of Ca2O6Zr2?
The computed density of the ground-state structure of Ca2O6Zr2 is 4.60 g/cm³.
How many polymorphs of Ca2O6Zr2 are known?
15 structures of Ca2O6Zr2 are reported across 3 databases, spanning 7 distinct space groups.
What elements does Ca2O6Zr2 contain?
Ca2O6Zr2 contains Ca, O, and Zr (3 elements).
Where does the data for Ca2O6Zr2 come from?
Ca2O6Zr2 data is cross-referenced from materials_project, aflow, omat24.
Explore
Related Compounds
Other Perovskite Oxides 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).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
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