BaBiHfLiO6
BaBiHfLiO6 is a complex semiconducting oxide containing barium, bismuth, hafnium, and lithium that is currently studied for its structural diversity.
About BaBiHfLiO6
BaBiHfLiO6 is a complex oxide material composed of barium, bismuth, hafnium, lithium, and oxygen. As a semiconducting compound, it represents an interesting subject for materials research into multi-element oxide systems where electronic properties are tuned by the interplay of diverse metallic cations. Its structural complexity is highlighted by multiple reported configurations across various databases. Being situated above the thermodynamic hull, this compound is considered metastable, which presents specific challenges and opportunities for synthesis and stabilization in experimental settings. Understanding its structural behavior is essential for evaluating its potential utility in advanced electronic or functional material applications.
Key Properties
Cross-validated computational properties for BaBiHfLiO6, 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 BaBiHfLiO6, 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. |
|---|---|---|---|---|---|
| F-43m (No. 216) | cubic | 1.12 | 0.1350 | -7.312 | 7.10 |
| — | — | — | — | — | 3.14 |
| — | — | — | — | — | 3.14 |
| F-43m (No. 216) | — | — | — | — | — |
Frequently Asked Questions
Common questions about BaBiHfLiO6, answered from cross-validated data.
What is BaBiHfLiO6?
BaBiHfLiO6 is a complex semiconducting oxide containing barium, bismuth, hafnium, and lithium that is currently studied for its structural diversity.
What is the band gap of BaBiHfLiO6?
Is BaBiHfLiO6 a metal, semiconductor, or insulator?
Is BaBiHfLiO6 thermodynamically stable?
What is the crystal structure of BaBiHfLiO6?
What is the density of BaBiHfLiO6?
How many polymorphs of BaBiHfLiO6 are known?
What elements does BaBiHfLiO6 contain?
Where does the data for BaBiHfLiO6 come from?
How It Compares
As a unique quaternary oxide, BaBiHfLiO6 occupies a specialized niche in materials science. Without direct structural siblings in this specific class, it serves as a distinct case study for how the combination of heavy metals like bismuth and hafnium with lighter alkali elements like lithium influences the stability and electronic nature of complex oxide lattices.
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).
- nomad — Data from NOMAD. Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019).
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