Ba3Hf2O7
Barium hafnate
Barium hafnate is a complex oxide material belonging to the Ruddlesden-Popper phase family. It is primarily investigated for its structural stability and potential use in advanced electronic and thermal management components.
Key Properties
Cross-validated computational properties for Ba3Hf2O7, 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.
Reported Structures
Lowest-energy structures reported for Ba3Hf2O7, 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 | 3.57 | 0.0000 | -8.669 | 7.70 |
| — | — | — | — | — | 7.53 |
| I4/mmm (No. 139) | — | — | — | — | — |
Applications
Where Ba3Hf2O7 is used.
Frequently Asked Questions
Common questions about Ba3Hf2O7, answered from cross-validated data.
What is Ba3Hf2O7?
Barium hafnate is a complex oxide material belonging to the Ruddlesden-Popper phase family. It is primarily investigated for its structural stability and potential use in advanced electronic and thermal management components.
What is Ba3Hf2O7 used for?
What is the band gap of Ba3Hf2O7?
Is Ba3Hf2O7 a metal, semiconductor, or insulator?
Is Ba3Hf2O7 thermodynamically stable?
What is the crystal structure of Ba3Hf2O7?
What is the density of Ba3Hf2O7?
How many polymorphs of Ba3Hf2O7 are known?
What elements does Ba3Hf2O7 contain?
Where does the data for Ba3Hf2O7 come from?
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).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
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