BaClO
BaClO is a semiconducting, metastable barium-based compound that exists in multiple structural configurations despite its thermodynamic instability.
About BaClO
BaClO is a semiconducting inorganic compound composed of barium, chlorine, and oxygen. Its electronic character suggests potential utility in specialized optoelectronic research, though it is currently characterized as a metastable phase within the broader landscape of barium-based materials.
Due to its position above the thermodynamic hull, BaClO represents a challenging synthetic target. Despite its instability, the compound has been identified across multiple structural databases, reflecting significant interest in exploring its diverse polymorphic configurations.
Key Properties
Cross-validated computational properties for BaClO, 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.
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of BaClO. 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 BaClO, 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. |
|---|---|---|---|---|---|
| Pnma (No. 62) | orthorhombic | 0.49 | 0.2711 | -2.120 | — |
| Pnma (No. 62) | orthorhombic | 0.41 | 0.4320 | -5.042 | 4.11 |
| Amm2 (No. 38) | orthorhombic | 0.00 | 0.8445 | -1.546 | — |
| P1 (No. 1) | triclinic | — | — | — | 4.08 |
| P21 (No. 4) | monoclinic | — | — | — | 3.76 |
| Cm (No. 8) | monoclinic | — | — | — | 3.24 |
| Cm (No. 8) | monoclinic | — | — | — | 4.02 |
| Cm (No. 8) | monoclinic | — | — | — | 3.54 |
| P21/m (No. 11) | monoclinic | — | — | — | 3.60 |
| Cm (No. 8) | monoclinic | — | — | — | 3.68 |
| Cm (No. 8) | monoclinic | — | — | — | 3.26 |
| Cm (No. 8) | monoclinic | — | — | — | 3.93 |
Applications
Where BaClO is used.
Frequently Asked Questions
Common questions about BaClO, answered from cross-validated data.
What is BaClO?
BaClO is a semiconducting, metastable barium-based compound that exists in multiple structural configurations despite its thermodynamic instability.
What is BaClO used for?
What is the band gap of BaClO?
Is BaClO a metal, semiconductor, or insulator?
Is BaClO thermodynamically stable?
What is the crystal structure of BaClO?
How many polymorphs of BaClO are known?
What elements does BaClO contain?
Where does the data for BaClO come from?
How It Compares
As a unique member of the barium-chlorine-oxygen system, BaClO serves as a case study in metastable phase formation. Without direct structural siblings in this specific class, it stands as a standalone example of how complex anion arrangements can lead to semiconducting behavior in otherwise unstable chemical environments.
Data sources & attribution
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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