Ba2O6Ti2
Ba2O6Ti2 has a DFT band gap of 0.36–2.51 eV across 27 reported structures in 10 space groups; its lowest-energy polymorph is orthorhombic (Amm2 (No. 38)). Cross-validated across 3 computational databases.
At a glance
Key Properties
Cross-validated computational properties for Ba2O6Ti2, 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.
0.36–2.51 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.
27
3 databases, 10 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for Ba2O6Ti2, 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. |
|---|---|---|---|---|---|
| Amm2 (No. 38) | orthorhombic | 2.29 | 0.0000 | -8.424 | 5.91 |
| R3m (No. 160) | trigonal | 2.51 | 0.0000 | -8.424 | 5.90 |
| C2221 (No. 20) | orthorhombic | 2.08 | 0.0013 | -8.423 | 5.77 |
| P4mm (No. 99) | tetragonal | 1.73 | 0.0020 | -8.422 | 5.93 |
| P63/mmc (No. 194) | hexagonal | 1.73 | 0.0026 | -8.421 | 5.80 |
| Pm-3m (No. 221) | cubic | 1.67 | 0.0148 | -8.409 | 6.02 |
| Amm2 (No. 38) | orthorhombic | 0.36 | 0.7143 | -7.710 | 3.47 |
| Amm2 (No. 38) | orthorhombic | 0.00 | 0.9791 | -7.445 | 3.08 |
| Amm2 (No. 38) | orthorhombic | 0.00 | 1.8067 | -6.617 | 4.53 |
| P4/mmm (No. 123) | tetragonal | 0.00 | 1.8075 | -6.616 | 4.55 |
| Pm-3m (No. 221) | cubic | 0.00 | 3.0775 | -5.346 | 3.85 |
| — | — | — | — | — | 3.35 |
Reference
Frequently Asked Questions
Common questions about Ba2O6Ti2, answered from cross-validated data.
What is the band gap of Ba2O6Ti2?
Ba2O6Ti2 has a DFT-computed band gap of 0.36–2.51 eV across 27 reported structures.
More questions
Is Ba2O6Ti2 a metal, semiconductor, or insulator?
With a band gap up to 2.51 eV it is a semiconductor.
Is Ba2O6Ti2 thermodynamically stable?
Yes — Ba2O6Ti2 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of Ba2O6Ti2?
The lowest-energy reported polymorph of Ba2O6Ti2 is orthorhombic symmetry, space group Amm2 (No. 38).
What is the density of Ba2O6Ti2?
The computed density of the ground-state structure of Ba2O6Ti2 is 5.91 g/cm³.
How many polymorphs of Ba2O6Ti2 are known?
27 structures of Ba2O6Ti2 are reported across 3 databases, spanning 10 distinct space groups.
What elements does Ba2O6Ti2 contain?
Ba2O6Ti2 contains Ba, O, and Ti (3 elements).
Where does the data for Ba2O6Ti2 come from?
Ba2O6Ti2 data is cross-referenced from materials_project, omat24, aflow.
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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).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
- aflow — Data from AFLOW. Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012).
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