BaBiClO2
BaBiClO2 is a thermodynamically stable, wide-gap insulating compound containing barium, bismuth, chlorine, and oxygen.
About BaBiClO2
BaBiClO2 is a complex inorganic compound composed of barium, bismuth, chlorine, and oxygen. As a wide-gap insulator, it exhibits distinct electronic properties that make it a subject of interest for fundamental materials research and potential optoelectronic applications.
This material is recognized for being thermodynamically stable, sitting directly on the convex hull. Its structural diversity is supported by multiple reported entries across major materials databases, highlighting its significance as a robust candidate for further experimental investigation.
Key Properties
Cross-validated computational properties for BaBiClO2, 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 BaBiClO2. 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 BaBiClO2, 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. |
|---|---|---|---|---|---|
| — | — | 3.41 | 0.0000 | -2.249 | — |
| Cmcm (No. 63) | orthorhombic | 3.30 | 0.0000 | -2.168 | — |
| — | — | 3.56 | 0.0296 | -2.220 | — |
| Cmcm (No. 63) | orthorhombic | 3.18 | 0.0445 | -5.797 | 5.92 |
| I4mm (No. 107) | tetragonal | 1.64 | 0.0710 | -2.097 | — |
| I4mm (No. 107) | tetragonal | 1.52 | 0.1362 | -5.705 | 5.93 |
| I4mm (No. 107) | tetragonal | — | — | — | 5.95 |
| I4/mmm (No. 139) | tetragonal | — | — | — | 6.55 |
Synthesis Routes
Literature-extracted synthesis procedures targeting BaBiClO2.
Applications
Where BaBiClO2 is used.
Frequently Asked Questions
Common questions about BaBiClO2, answered from cross-validated data.
What is BaBiClO2?
BaBiClO2 is a thermodynamically stable, wide-gap insulating compound containing barium, bismuth, chlorine, and oxygen.
What is BaBiClO2 used for?
What is the band gap of BaBiClO2?
Is BaBiClO2 a metal, semiconductor, or insulator?
Is BaBiClO2 thermodynamically stable?
What is the crystal structure of BaBiClO2?
What is the density of BaBiClO2?
How many polymorphs of BaBiClO2 are known?
How is BaBiClO2 synthesized?
What elements does BaBiClO2 contain?
Where does the data for BaBiClO2 come from?
How It Compares
As a unique inorganic phase, BaBiClO2 represents a distinct structural arrangement within its chemical family. While it currently stands as a singular entry in this context, its thermodynamic stability suggests it serves as a reliable baseline for exploring complex oxyhalide systems.
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)
- alexandria — Data from Alexandria. Cite: Schmidt et al., npj Comput. Mater. 10, 200 (2024). (CC-BY-4.0)
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
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