BaCaZr2O6
BaCaZr2O6 has a DFT band gap of 3.12–3.56 eV across 12 reported structures in 3 space groups; its lowest-energy polymorph is orthorhombic (Imm2 (No. 44)). Cross-validated across 2 computational databases.
At a glance
Key Properties
Cross-validated computational properties for BaCaZr2O6, 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.
3.12–3.56 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.
0.039 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.
12
2 databases, 3 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for BaCaZr2O6, 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. |
|---|---|---|---|---|---|
| Imm2 (No. 44) | orthorhombic | 3.56 | 0.0392 | -8.686 | 5.23 |
| Cmmm (No. 65) | orthorhombic | 3.12 | 0.0769 | -8.649 | 5.16 |
| P4/mmm (No. 123) | tetragonal | 3.18 | 0.0963 | -8.629 | 5.08 |
| Cmmm (No. 65) | Orthorhombic | — | — | — | 5.16 |
| Cmmm (No. 65) | Orthorhombic | — | — | — | 5.35 |
| Cmmm (No. 65) | Orthorhombic | — | — | — | 5.57 |
| P4/mmm (No. 123) | Tetragonal | — | — | — | 5.08 |
| P4/mmm (No. 123) | Tetragonal | — | — | — | 5.26 |
| Imm2 (No. 44) | Orthorhombic | — | — | — | 5.41 |
| Imm2 (No. 44) | Orthorhombic | — | — | — | 5.23 |
| P4/mmm (No. 123) | Tetragonal | — | — | — | 5.48 |
| Imm2 (No. 44) | Orthorhombic | — | — | — | 5.62 |
Reference
Frequently Asked Questions
Common questions about BaCaZr2O6, answered from cross-validated data.
What is the band gap of BaCaZr2O6?
BaCaZr2O6 has a DFT-computed band gap of 3.12–3.56 eV across 12 reported structures.
More questions
Is BaCaZr2O6 a metal, semiconductor, or insulator?
With a wide band gap up to 3.56 eV it is an insulator / wide-band-gap material.
Is BaCaZr2O6 thermodynamically stable?
BaCaZr2O6 has a lowest energy above hull of 0.039 eV/atom (metastable).
What is the crystal structure of BaCaZr2O6?
The lowest-energy reported polymorph of BaCaZr2O6 is orthorhombic symmetry, space group Imm2 (No. 44).
What is the density of BaCaZr2O6?
The computed density of the ground-state structure of BaCaZr2O6 is 5.23 g/cm³.
How many polymorphs of BaCaZr2O6 are known?
12 structures of BaCaZr2O6 are reported across 2 databases, spanning 3 distinct space groups.
What elements does BaCaZr2O6 contain?
BaCaZr2O6 contains Ba, Ca, O, and Zr (4 elements).
Where does the data for BaCaZr2O6 come from?
BaCaZr2O6 data is cross-referenced from materials_project, mpaloe.
Explore
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).
- mpaloe — Data from mpaloe.
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