BaCO2
BaCO2 is a metastable, insulating barium-carbon-oxygen compound primarily utilized in fundamental materials research.
About BaCO2
BaCO2 is a complex, metastable inorganic compound composed of barium, carbon, and oxygen. As an insulating material with a wide electronic band gap, it represents a specialized chemical system that challenges conventional structural stability expectations.
Due to its metastable nature, this compound is primarily of interest in fundamental condensed matter research. It serves as a subject for exploring phase transitions and structural diversity, with numerous reported configurations documented across materials databases.
Key Properties
Cross-validated computational properties for BaCO2, 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 BaCO2. 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 BaCO2, 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. |
|---|---|---|---|---|---|
| P-1 (No. 2) | triclinic | 3.27 | 0.0798 | -7.954 | 5.02 |
| P212121 (No. 19) | orthorhombic | 0.00 | 0.5250 | -7.509 | 4.27 |
| P212121 (No. 19) | orthorhombic | 1.91 | 0.5617 | -7.473 | 4.14 |
| No. 0 | unknown | — | — | — | 0.98 |
| No. 0 | unknown | — | — | — | 1.01 |
| No. 0 | unknown | — | — | — | 1.07 |
| No. 0 | unknown | — | — | — | 1.12 |
| No. 0 | unknown | — | — | — | 1.08 |
| No. 0 | unknown | — | — | — | 0.97 |
| No. 0 | unknown | — | — | — | 1.03 |
| No. 0 | unknown | — | — | — | 0.94 |
| No. 0 | unknown | — | — | — | 0.99 |
Applications
Where BaCO2 is used.
Frequently Asked Questions
Common questions about BaCO2, answered from cross-validated data.
What is BaCO2?
BaCO2 is a metastable, insulating barium-carbon-oxygen compound primarily utilized in fundamental materials research.
What is BaCO2 used for?
What is the band gap of BaCO2?
Is BaCO2 a metal, semiconductor, or insulator?
Is BaCO2 thermodynamically stable?
What is the crystal structure of BaCO2?
What is the density of BaCO2?
How many polymorphs of BaCO2 are known?
What elements does BaCO2 contain?
Where does the data for BaCO2 come from?
How It Compares
As a unique and unclassified material in this context, BaCO2 stands as an intriguing subject for study, representing a distinct structural arrangement that does not fall into standard chemical families, allowing researchers to investigate its specific electronic and physical behaviors in isolation.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
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