BaCO
BaCO is a semiconducting, metastable ternary compound composed of barium, carbon, and oxygen that exists in several distinct structural forms.
About BaCO
BaCO is a semiconducting compound composed of barium, carbon, and oxygen. As a material that sits above the thermodynamic hull, it represents a metastable phase that offers researchers insight into complex bonding arrangements within ternary systems. Its existence across multiple reported structures highlights the structural diversity possible within this elemental combination. Due to its unstable nature, it serves as a subject of fundamental interest in solid-state chemistry and materials synthesis, where understanding the formation pathways of non-equilibrium phases is critical. The compound provides a unique case study for exploring how electronic character influences structural stability in unconventional barium-based compounds.
Key Properties
Cross-validated computational properties for BaCO, aggregated across 4 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 BaCO. 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 BaCO, 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. |
|---|---|---|---|---|---|
| I4/mcm (No. 140) | tetragonal | 2.34 | 0.2903 | -8.010 | 6.29 |
| P-6m2 (No. 187) | — | — | — | — | — |
| P4mm (No. 99) | — | — | — | — | — |
| Pm (No. 6) | — | — | — | — | — |
| No. 0 | unknown | — | — | — | 0.55 |
| No. 0 | unknown | — | — | — | 2.03 |
| P1 (No. 1) | Triclinic | — | — | — | 2.67 |
| P1 (No. 1) | Triclinic | — | — | — | 2.24 |
| P1 (No. 1) | Triclinic | — | — | — | 5.02 |
Frequently Asked Questions
Common questions about BaCO, answered from cross-validated data.
What is BaCO?
BaCO is a semiconducting, metastable ternary compound composed of barium, carbon, and oxygen that exists in several distinct structural forms.
What is the band gap of BaCO?
Is BaCO a metal, semiconductor, or insulator?
Is BaCO thermodynamically stable?
What is the crystal structure of BaCO?
What is the density of BaCO?
How many polymorphs of BaCO are known?
What elements does BaCO contain?
Where does the data for BaCO come from?
How It Compares
As a singular entry in this specific chemical space, BaCO occupies a distinct role as a metastable semiconducting phase. Without direct structural siblings to compare against, it stands as an independent example of how barium, carbon, and oxygen can organize into non-equilibrium configurations, serving as a benchmark for future computational and experimental studies on similar ternary systems.
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).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
- mpaloe — Data from mpaloe.
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