Ba8Ca2O30Zr10
Ba8Ca2O30Zr10 has a DFT band gap of 3.03–3.14 eV across 5 reported structures in 4 space groups; its lowest-energy polymorph is tetragonal (I-42m (No. 121)). Cross-validated across 2 computational databases.
At a glance
Key Properties
Cross-validated computational properties for Ba8Ca2O30Zr10, aggregated across 2 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.
3.03–3.14 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.
0.028 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.
Metastable
1 DFT source
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
5
2 databases, 4 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for Ba8Ca2O30Zr10, 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. |
|---|---|---|---|---|---|
| I-42m (No. 121) | tetragonal | 3.14 | 0.0278 | -8.683 | 5.65 |
| P4/mmm (No. 123) | tetragonal | 3.03 | 0.0393 | -8.672 | 5.61 |
| P4/m (No. 83) | tetragonal | 3.09 | 0.0410 | -8.670 | 5.63 |
| Cmmm (No. 65) | orthorhombic | 3.07 | 0.0447 | -8.666 | 5.63 |
| — | — | — | — | — | 5.68 |
Reference
Frequently Asked Questions
Common questions about Ba8Ca2O30Zr10, answered from cross-validated data.
What is the band gap of Ba8Ca2O30Zr10?
Ba8Ca2O30Zr10 has a DFT-computed band gap of 3.03–3.14 eV across 5 reported structures.
More questions
Is Ba8Ca2O30Zr10 a metal, semiconductor, or insulator?
With a wide band gap up to 3.14 eV it is an insulator / wide-band-gap material.
Is Ba8Ca2O30Zr10 thermodynamically stable?
Ba8Ca2O30Zr10 has a lowest energy above hull of 0.028 eV/atom (metastable).
What is the crystal structure of Ba8Ca2O30Zr10?
The lowest-energy reported polymorph of Ba8Ca2O30Zr10 is tetragonal symmetry, space group I-42m (No. 121).
What is the density of Ba8Ca2O30Zr10?
The computed density of the ground-state structure of Ba8Ca2O30Zr10 is 5.65 g/cm³.
How many polymorphs of Ba8Ca2O30Zr10 are known?
5 structures of Ba8Ca2O30Zr10 are reported across 2 databases, spanning 4 distinct space groups.
What elements does Ba8Ca2O30Zr10 contain?
Ba8Ca2O30Zr10 contains Ba, Ca, O, and Zr (4 elements).
Where does the data for Ba8Ca2O30Zr10 come from?
Ba8Ca2O30Zr10 data is cross-referenced from materials_project, omat24.
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Related Compounds
Other Fluorite Oxide-Ion Conductors 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).
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