CaBO3
CaBO3 is an unstable, semiconducting ternary compound containing calcium, boron, and oxygen that is primarily studied for its diverse structural configurations.
About CaBO3
CaBO3 is an intriguing inorganic compound composed of calcium, boron, and oxygen. As a semiconducting material, it represents a unique intersection of alkaline earth metal chemistry and borate structural motifs, drawing interest from researchers investigating novel electronic behaviors in complex oxides.
Despite its existence in multiple reported structures, the compound is characterized as being above the thermodynamic hull, suggesting it is inherently unstable under standard conditions. This metastability makes it a compelling subject for computational studies focused on phase synthesis and structural transformation pathways.
Key Properties
Cross-validated computational properties for CaBO3, 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.
Reported Structures
Lowest-energy structures reported for CaBO3, 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. |
|---|---|---|---|---|---|
| P21/m (No. 11) | monoclinic | 0.36 | 0.1009 | -7.523 | 2.46 |
| P21/c (No. 14) | monoclinic | 0.55 | 0.1026 | -7.522 | 2.47 |
| C2/c (No. 15) | monoclinic | 0.00 | 0.3232 | -7.116 | 2.66 |
| P21/c (No. 14) | monoclinic | 0.15 | 0.3445 | -7.095 | 2.78 |
| P-1 (No. 2) | triclinic | 0.04 | 0.5267 | -6.836 | 2.49 |
| Pm-3m (No. 221) | cubic | 0.00 | 0.8976 | -6.727 | 3.90 |
| Pm-3m (No. 221) | — | — | — | — | — |
| P21/m (No. 11) | Monoclinic | — | — | — | 2.49 |
| No. 0 | unknown | — | — | — | 0.64 |
| P21/c (No. 14) | monoclinic | — | — | — | 0.74 |
| P21/c (No. 14) | monoclinic | — | — | — | 0.74 |
| No. 0 | unknown | — | — | — | 0.75 |
Frequently Asked Questions
Common questions about CaBO3, answered from cross-validated data.
What is CaBO3?
CaBO3 is an unstable, semiconducting ternary compound containing calcium, boron, and oxygen that is primarily studied for its diverse structural configurations.
What is the band gap of CaBO3?
Is CaBO3 a metal, semiconductor, or insulator?
Is CaBO3 thermodynamically stable?
What is the crystal structure of CaBO3?
What is the density of CaBO3?
How many polymorphs of CaBO3 are known?
What elements does CaBO3 contain?
Where does the data for CaBO3 come from?
How It Compares
As an unclassified material with limited experimental precedent, CaBO3 occupies a distinct niche in solid-state chemistry where its potential for semiconducting behavior is balanced against its thermodynamic instability, highlighting the challenges of synthesizing complex ternary borates.
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).
- mpaloe — Data from mpaloe.
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
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