BaBiBrO2
BaBiBrO2 is a thermodynamically stable, wide-band-gap insulating compound known for its structural diversity.
About BaBiBrO2
BaBiBrO2 is a complex inorganic compound characterized by its insulating electronic nature and wide-band-gap profile. As a material that sits on the convex hull, it exhibits significant thermodynamic stability, making it a robust candidate for structural investigations within solid-state chemistry.
The compound is notable for its structural diversity, with multiple reported configurations across various databases. This structural flexibility, combined with its stable electronic character, positions it as an intriguing subject for researchers exploring novel insulating materials and their potential for specialized technological integration.
Key Properties
Cross-validated computational properties for BaBiBrO2, aggregated across 5 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 BaBiBrO2. 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 BaBiBrO2, 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. |
|---|---|---|---|---|---|
| — | — | 3.26 | 0.0000 | -2.171 | — |
| Cmcm (No. 63) | orthorhombic | 3.14 | 0.0000 | -2.111 | — |
| Cmcm (No. 63) | orthorhombic | 3.07 | 0.0000 | -5.688 | 6.26 |
| I4mm (No. 107) | tetragonal | 1.73 | 0.0914 | -2.020 | — |
| I4mm (No. 107) | tetragonal | 1.65 | 0.0989 | -5.589 | 6.40 |
| — | — | 2.39 | 0.2885 | -1.883 | — |
| — | — | 2.06 | 0.2919 | -1.879 | — |
| — | — | 2.04 | 0.3181 | -1.853 | — |
| — | — | 2.05 | 0.3294 | -1.842 | — |
| — | — | 1.70 | 0.3359 | -1.835 | — |
| — | — | 1.46 | 0.3409 | -1.830 | — |
| — | — | 2.19 | 0.3452 | -1.826 | — |
Applications
Where BaBiBrO2 is used.
Frequently Asked Questions
Common questions about BaBiBrO2, answered from cross-validated data.
What is BaBiBrO2?
BaBiBrO2 is a thermodynamically stable, wide-band-gap insulating compound known for its structural diversity.
What is BaBiBrO2 used for?
What is the band gap of BaBiBrO2?
Is BaBiBrO2 a metal, semiconductor, or insulator?
Is BaBiBrO2 thermodynamically stable?
How many polymorphs of BaBiBrO2 are known?
What elements does BaBiBrO2 contain?
Where does the data for BaBiBrO2 come from?
How It Compares
As a unique member of its structural family, BaBiBrO2 serves as a foundational example of stable, wide-gap insulating materials. Its position on the convex hull distinguishes it as a highly reliable system for further experimental and computational study compared to less stable, metastable phases in similar chemical spaces.
Data sources & attribution
- 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)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
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