Ba2ZrO4
Ba2ZrO4 is a stable, semiconducting perovskite oxide used in materials research for its structural and electronic properties.
About Ba2ZrO4
Ba2ZrO4 is a thermodynamically stable member of the perovskite oxide family, characterized by its semiconducting electronic nature. Its position on the convex hull underscores its structural integrity, making it a reliable candidate for research into complex oxide systems.
This compound is of significant interest for materials scientists investigating the interplay between structural geometry and electronic behavior. Its presence across multiple structural databases highlights its importance as a foundational material in the study of alkaline earth zirconates.
Key Properties
Cross-validated computational properties for Ba2ZrO4, 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 Ba2ZrO4. Tight agreement means computed properties can be trusted without re-running calculations.
Agreement ScoreA normalized confidence score summarizing how closely independent DFT databases agree. Higher scores mean tighter cross-source agreement.
Hull SpreadDifference between the highest and lowest energy-above-hull values reported by comparable sources. Smaller spread means less thermodynamic disagreement.
Sources ComparedNumber and names of computational sources with comparable entries for this formula.
Space Group ConsensusWhether independent sources predict the same crystal symmetry for the lowest-energy structure.
Reported Structures
Lowest-energy structures reported for Ba2ZrO4, 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/mmm (No. 139) | tetragonal | 3.21 | 0.0000 | -3.350 | — |
| — | — | 3.04 | 0.0000 | -3.273 | — |
| I4/mmm (No. 139) | tetragonal | 2.98 | 0.0000 | -8.028 | 5.96 |
| I4/mmm (No. 139) | tetragonal | — | — | — | 5.94 |
| I4/mmm (No. 139) | tetragonal | — | — | — | 6.22 |
| I4/mmm (No. 139) | tetragonal | — | — | — | 5.80 |
| I4/mmm (No. 139) | tetragonal | — | — | — | 6.01 |
Synthesis Routes
Literature-extracted synthesis procedures targeting Ba2ZrO4.
Applications
Where Ba2ZrO4 is used.
Frequently Asked Questions
Common questions about Ba2ZrO4, answered from cross-validated data.
What is Ba2ZrO4?
Ba2ZrO4 is a stable, semiconducting perovskite oxide used in materials research for its structural and electronic properties.
What is Ba2ZrO4 used for?
What is the band gap of Ba2ZrO4?
Is Ba2ZrO4 a metal, semiconductor, or insulator?
Is Ba2ZrO4 thermodynamically stable?
What is the crystal structure of Ba2ZrO4?
How many polymorphs of Ba2ZrO4 are known?
How is Ba2ZrO4 synthesized?
What elements does Ba2ZrO4 contain?
Where does the data for Ba2ZrO4 come from?
How It Compares
Within the perovskite oxides class.
Unlike the highly conductive metallic behavior often observed in LaNiO3, Ba2ZrO4 maintains a distinct semiconducting profile. While it shares the perovskite-related structural framework common to materials like BaTiO3 and LaFeO3, its specific stoichiometry influences its unique stability and electronic response compared to the more widely studied transition metal perovskites.
Related Compounds
Other Perovskite Oxides in the database.
Data sources & attribution
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- oqmd — Data from the OQMD (oqmd.org). Cite: Saal et al., JOM 65, 1501 (2013); Kirklin et al., npj Comp. Mater. 1, 15010 (2015). (CC-BY-4.0)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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