Ba2O18Ti8
Ba2O18Ti8 has a DFT band gap of 2.70 eV across 7 reported structures in 1 space group; its lowest-energy polymorph is orthorhombic (Pmmn (No. 59)). Cross-validated across 3 computational databases.
At a glance
Key Properties
Cross-validated computational properties for Ba2O18Ti8, 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.
2.70 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.
0.010 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.
Near hull (likely stable)
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
7
3 databases, 1 space group
Crystallography
Reported Structures
Lowest-energy structures reported for Ba2O18Ti8, 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. |
|---|---|---|---|---|---|
| Pmmn (No. 59) | orthorhombic | 2.70 | 0.0101 | -9.087 | 4.47 |
| Pmmn (No. 59) | — | — | — | — | — |
| Pmmn (No. 59) | — | — | — | — | — |
| Pmmn (No. 59) | — | — | — | — | — |
| — | — | — | — | — | 4.37 |
| — | — | — | — | — | 4.37 |
| — | — | — | — | — | 3.96 |
Reference
Frequently Asked Questions
Common questions about Ba2O18Ti8, answered from cross-validated data.
What is the band gap of Ba2O18Ti8?
Ba2O18Ti8 has a DFT-computed band gap of 2.70 eV across 7 reported structures.
More questions
Is Ba2O18Ti8 a metal, semiconductor, or insulator?
With a band gap up to 2.70 eV it is a semiconductor.
Is Ba2O18Ti8 thermodynamically stable?
Ba2O18Ti8 has a lowest energy above hull of 0.010 eV/atom (near hull (likely stable)).
What is the crystal structure of Ba2O18Ti8?
The lowest-energy reported polymorph of Ba2O18Ti8 is orthorhombic symmetry, space group Pmmn (No. 59).
What is the density of Ba2O18Ti8?
The computed density of the ground-state structure of Ba2O18Ti8 is 4.47 g/cm³.
How many polymorphs of Ba2O18Ti8 are known?
7 structures of Ba2O18Ti8 are reported across 3 databases, spanning 1 distinct space group.
What elements does Ba2O18Ti8 contain?
Ba2O18Ti8 contains Ba, O, and Ti (3 elements).
Where does the data for Ba2O18Ti8 come from?
Ba2O18Ti8 data is cross-referenced from materials_project, aflow, 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).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
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