BaO3Zr
BaO3Zr has a DFT band gap of 3.04–3.12 eV across 5 reported structures in 2 space groups; its reference structure is cubic (Pm-3m (No. 221)). Cross-validated across 3 computational databases.
Key Properties
Cross-validated computational properties for BaO3Zr, 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.
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.
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.
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of BaO3Zr. Tight agreement means computed properties can be trusted without re-running calculations.
Only 1 independent DFT source (materials_project) reports a hull energy for BaO3Zr, so cross-source agreement can't be assessed yet.
Reported Structures
Lowest-energy structures reported for BaO3Zr, 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. |
|---|---|---|---|---|---|
| I4/mcm (No. 140) | tetragonal | 3.12 | 0.0000 | -8.701 | 6.15 |
| Pm-3m (No. 221) | cubic | 3.04 | 0.0001 | -8.701 | 6.14 |
| Pm-3m (No. 221) | cubic | — | — | — | 6.24 |
| Pm-3m (No. 221) | cubic | — | — | — | 6.28 |
| Pm-3m (No. 221) | cubic | — | — | 0.000 | — |
Synthesis Routes
Literature-extracted synthesis procedures targeting BaO3Zr.
Frequently Asked Questions
Common questions about BaO3Zr, answered from cross-validated data.
What is the band gap of BaO3Zr?
BaO3Zr has a DFT-computed band gap of 3.04–3.12 eV across 5 reported structures. Standard DFT underestimates band gaps, so the measured gap is typically larger.
Is BaO3Zr a metal, semiconductor, or insulator?
Is BaO3Zr thermodynamically stable?
What is the crystal structure of BaO3Zr?
What is the density of BaO3Zr?
How many polymorphs of BaO3Zr are known?
How is BaO3Zr synthesized?
What elements does BaO3Zr contain?
Where does the data for BaO3Zr come from?
Related Compounds
Other Perovskite Oxides in the database.
Data sources & attribution
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
- nomad — Data from NOMAD (nomad-lab.eu). Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019). (CC-BY-4.0)
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