O7Sr3Ti2
O7Sr3Ti2 has a DFT band gap of 1.84 eV across 5 reported structures in 1 space group; its lowest-energy polymorph is tetragonal (I4/mmm (No. 139)). Cross-validated across 3 computational databases.
At a glance
Key Properties
Cross-validated computational properties for O7Sr3Ti2, 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.
1.84 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.
5
3 databases, 1 space group
Crystallography
Reported Structures
Lowest-energy structures reported for O7Sr3Ti2, 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/mmm (No. 139) | tetragonal | 1.84 | 0.0000 | -8.118 | 5.02 |
| I4/mmm (No. 139) | — | — | — | — | — |
| I4/mmm (No. 139) | — | — | — | — | — |
| I4/mmm (No. 139) | — | — | — | — | — |
| — | — | — | — | — | — |
Reference
Frequently Asked Questions
Common questions about O7Sr3Ti2, answered from cross-validated data.
What is the band gap of O7Sr3Ti2?
O7Sr3Ti2 has a DFT-computed band gap of 1.84 eV across 5 reported structures.
More questions
Is O7Sr3Ti2 a metal, semiconductor, or insulator?
With a band gap up to 1.84 eV it is a semiconductor.
Is O7Sr3Ti2 thermodynamically stable?
Yes — O7Sr3Ti2 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of O7Sr3Ti2?
The lowest-energy reported polymorph of O7Sr3Ti2 is tetragonal symmetry, space group I4/mmm (No. 139).
What is the density of O7Sr3Ti2?
The computed density of the ground-state structure of O7Sr3Ti2 is 5.02 g/cm³.
How many polymorphs of O7Sr3Ti2 are known?
5 structures of O7Sr3Ti2 are reported across 3 databases, spanning 1 distinct space group.
What elements does O7Sr3Ti2 contain?
O7Sr3Ti2 contains O, Sr, and Ti (3 elements).
Where does the data for O7Sr3Ti2 come from?
O7Sr3Ti2 data is cross-referenced from materials_project, aflow, alexandria.
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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).
- alexandria — Data from alexandria.
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