Ba8O18Ta4
Ba8O18Ta4 has a DFT band gap of 3.46–3.96 eV across 6 reported structures in 3 space groups; its lowest-energy polymorph is monoclinic (P21/c (No. 14)). Cross-validated across 3 computational databases.
At a glance
Key Properties
Cross-validated computational properties for Ba8O18Ta4, 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.
3.46–3.96 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.
6
3 databases, 3 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for Ba8O18Ta4, 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. |
|---|---|---|---|---|---|
| P21/c (No. 14) | monoclinic | 3.96 | 0.0000 | -8.422 | 6.36 |
| P63/m (No. 176) | hexagonal | 3.88 | 0.0003 | -8.422 | 6.49 |
| P21/c (No. 14) | monoclinic | 3.46 | 0.0415 | -8.381 | 6.94 |
| P-3c1 (No. 165) | trigonal | 3.60 | 0.0807 | -8.342 | 6.47 |
| P63/m (No. 176) | — | — | — | — | — |
| — | — | — | — | — | 6.36 |
Reference
Frequently Asked Questions
Common questions about Ba8O18Ta4, answered from cross-validated data.
What is the band gap of Ba8O18Ta4?
Ba8O18Ta4 has a DFT-computed band gap of 3.46–3.96 eV across 6 reported structures.
More questions
Is Ba8O18Ta4 a metal, semiconductor, or insulator?
With a wide band gap up to 3.96 eV it is an insulator / wide-band-gap material.
Is Ba8O18Ta4 thermodynamically stable?
Yes — Ba8O18Ta4 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of Ba8O18Ta4?
The lowest-energy reported polymorph of Ba8O18Ta4 is monoclinic symmetry, space group P21/c (No. 14).
What is the density of Ba8O18Ta4?
The computed density of the ground-state structure of Ba8O18Ta4 is 6.36 g/cm³.
How many polymorphs of Ba8O18Ta4 are known?
6 structures of Ba8O18Ta4 are reported across 3 databases, spanning 3 distinct space groups.
What elements does Ba8O18Ta4 contain?
Ba8O18Ta4 contains Ba, O, and Ta (3 elements).
Where does the data for Ba8O18Ta4 come from?
Ba8O18Ta4 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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