Ba6HfO8
Barium hafnate is a complex oxide material that belongs to the family of alkaline earth metal hafnates. It is primarily investigated for its structural stability and potential use in advanced ceramic applications or as a component in specialized electronic materials.
BaHfO
Overview
Key Properties
Cross-validated computational properties for Ba6HfO8, 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.
2.59 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.
0.064 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
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
5
3 databases, 1 space group
Crystallography
Reported Structures
Lowest-energy structures reported for Ba6HfO8, 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. |
|---|---|---|---|---|---|
| Fm-3m (No. 225) | cubic | 2.59 | 0.0637 | -7.163 | 5.82 |
| Fm-3m (No. 225) | — | — | — | — | — |
| Fm-3m (No. 225) | Cubic | — | — | — | 6.03 |
| Fm-3m (No. 225) | Cubic | — | — | — | 5.82 |
| Fm-3m (No. 225) | Cubic | — | — | — | 6.18 |
Uses
Applications
Where Ba6HfO8 is used.
Ceramic researchElectronic materials developmentHigh-temperature structural studies
Reference
Frequently Asked Questions
Common questions about Ba6HfO8, answered from cross-validated data.
What is Ba6HfO8?
Barium hafnate is a complex oxide material that belongs to the family of alkaline earth metal hafnates. It is primarily investigated for its structural stability and potential use in advanced ceramic applications or as a component in specialized electronic materials.
What is Ba6HfO8 used for?
Ba6HfO8 is used in ceramic research, electronic materials development, and high-temperature structural studies.
What is the band gap of Ba6HfO8?
Ba6HfO8 has a DFT-computed band gap of 2.59 eV across 5 reported structures.
Is Ba6HfO8 a metal, semiconductor, or insulator?
With a band gap up to 2.59 eV it is a semiconductor.
Is Ba6HfO8 thermodynamically stable?
Ba6HfO8 has a lowest energy above hull of 0.064 eV/atom (metastable).
What is the crystal structure of Ba6HfO8?
The lowest-energy reported polymorph of Ba6HfO8 is cubic symmetry, space group Fm-3m (No. 225).
What is the density of Ba6HfO8?
The computed density of the ground-state structure of Ba6HfO8 is 5.82 g/cm³.
How many polymorphs of Ba6HfO8 are known?
5 structures of Ba6HfO8 are reported across 3 databases, spanning 1 distinct space group.
What elements does Ba6HfO8 contain?
Ba6HfO8 contains Ba, Hf, and O (3 elements).
Where does the data for Ba6HfO8 come from?
Ba6HfO8 data is cross-referenced from materials_project, jarvis, mpaloe.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
- mpaloe — Data from mpaloe.
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