Ba4Bi2O
This is a complex inorganic oxide containing barium and bismuth. It is primarily studied in academic research settings for its unique structural properties and electronic behavior.
BaBiO
Overview
Key Properties
Cross-validated computational properties for Ba4Bi2O, 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.
0.28 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.
0.000 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.
On hull (stable)
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 Ba4Bi2O, 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. |
|---|---|---|---|---|---|
| I4mm (No. 107) | tetragonal | 0.28 | 0.0000 | -4.433 | 6.05 |
| I4mm (No. 107) | — | — | — | — | — |
| I4mm (No. 107) | Tetragonal | — | — | — | 6.21 |
| I4mm (No. 107) | Tetragonal | — | — | — | 5.98 |
| I4mm (No. 107) | Tetragonal | — | — | — | 6.17 |
Uses
Applications
Where Ba4Bi2O is used.
Solid-state physics researchMaterials science investigations
Reference
Frequently Asked Questions
Common questions about Ba4Bi2O, answered from cross-validated data.
What is Ba4Bi2O?
This is a complex inorganic oxide containing barium and bismuth. It is primarily studied in academic research settings for its unique structural properties and electronic behavior.
More questions
What is Ba4Bi2O used for?
Ba4Bi2O is used in solid-state physics research and materials science investigations.
What is the band gap of Ba4Bi2O?
Ba4Bi2O has a DFT-computed band gap of 0.28 eV across 5 reported structures.
Is Ba4Bi2O a metal, semiconductor, or insulator?
With a band gap up to 0.28 eV it is a semiconductor.
Is Ba4Bi2O thermodynamically stable?
Yes — Ba4Bi2O sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of Ba4Bi2O?
The lowest-energy reported polymorph of Ba4Bi2O is tetragonal symmetry, space group I4mm (No. 107).
What is the density of Ba4Bi2O?
The computed density of the ground-state structure of Ba4Bi2O is 6.05 g/cm³.
How many polymorphs of Ba4Bi2O are known?
5 structures of Ba4Bi2O are reported across 3 databases, spanning 1 distinct space group.
What elements does Ba4Bi2O contain?
Ba4Bi2O contains Ba, Bi, and O (3 elements).
Where does the data for Ba4Bi2O come from?
Ba4Bi2O 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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