Ca2O6Ti2
Ca2O6Ti2 has a DFT band gap of 1.83–3.57 eV across 24 reported structures in 10 space groups; its lowest-energy polymorph is orthorhombic (Pnma (No. 62)). Cross-validated across 4 computational databases.
At a glance
Key Properties
Cross-validated computational properties for Ca2O6Ti2, aggregated across 4 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.
1.83–3.57 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.
24
4 databases, 10 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for Ca2O6Ti2, 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 | 2.31 | 0.0000 | -8.505 | 4.03 |
| Imma (No. 74) | orthorhombic | 2.16 | 0.0114 | -8.494 | 4.01 |
| Cmcm (No. 63) | orthorhombic | 2.14 | 0.0114 | -8.494 | 4.01 |
| I4/mcm (No. 140) | tetragonal | 2.24 | 0.0174 | -8.488 | 4.02 |
| R-3 (No. 148) | trigonal | 3.57 | 0.0284 | -8.477 | 3.61 |
| Pm-3m (No. 221) | cubic | 1.83 | 0.0645 | -8.441 | 3.84 |
| R3c (No. 161) | — | — | — | — | — |
| No. 0 | unknown | — | — | — | 0.62 |
| I4/mcm (No. 140) | — | — | — | — | — |
| I4/mcm (No. 140) | — | — | — | — | — |
| R-3 (No. 148) | — | — | — | — | — |
| R-3c (No. 167) | — | — | — | — | — |
Reference
Frequently Asked Questions
Common questions about Ca2O6Ti2, answered from cross-validated data.
What is the band gap of Ca2O6Ti2?
Ca2O6Ti2 has a DFT-computed band gap of 1.83–3.57 eV across 24 reported structures.
More questions
Is Ca2O6Ti2 a metal, semiconductor, or insulator?
With a wide band gap up to 3.57 eV it is an insulator / wide-band-gap material.
Is Ca2O6Ti2 thermodynamically stable?
Yes — Ca2O6Ti2 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of Ca2O6Ti2?
The lowest-energy reported polymorph of Ca2O6Ti2 is orthorhombic symmetry, space group Pnma (No. 62).
What is the density of Ca2O6Ti2?
The computed density of the ground-state structure of Ca2O6Ti2 is 4.03 g/cm³.
How many polymorphs of Ca2O6Ti2 are known?
24 structures of Ca2O6Ti2 are reported across 4 databases, spanning 10 distinct space groups.
What elements does Ca2O6Ti2 contain?
Ca2O6Ti2 contains Ca, O, and Ti (3 elements).
Where does the data for Ca2O6Ti2 come from?
Ca2O6Ti2 data is cross-referenced from materials_project, aflow, cod, omat24.
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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).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
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