B4Ca4O8
B4Ca4O8 is a thermodynamically stable calcium borate compound characterized by its insulating electronic properties.
About B4Ca4O8
B4Ca4O8 is a calcium borate compound that exists as a thermodynamically stable phase on the convex hull. As a wide-band-gap insulator, it exhibits robust electronic characteristics typical of stable oxide materials, making it a subject of interest for structural and fundamental research. Its stable nature suggests a well-defined atomic arrangement that maintains integrity under standard conditions. The compound is primarily studied within the broader context of borate chemistry, where its specific stoichiometry contributes to the diversity of the calcium-boron-oxygen system. Its insulating behavior and structural stability make it a relevant candidate for investigations into dielectric materials and ceramic precursors.
Key Properties
Cross-validated computational properties for B4Ca4O8, 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.
Reported Structures
Lowest-energy structures reported for B4Ca4O8, 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. |
|---|---|---|---|---|---|
| Pccn (No. 56) | orthorhombic | 6.23 | 0.0000 | -8.151 | 3.32 |
| Pna21 (No. 33) | orthorhombic | 5.46 | 0.0169 | -8.134 | 3.42 |
| Pbcn (No. 60) | orthorhombic | 5.20 | 0.0212 | -8.130 | 3.13 |
| Pa-3 (No. 205) | cubic | 6.09 | 0.0409 | -8.110 | 3.85 |
| Pna21 (No. 33) | orthorhombic | 0.55 | 0.0754 | -8.011 | 3.20 |
| P21/c (No. 14) | monoclinic | 0.41 | 0.0860 | -8.001 | 3.31 |
| No. 0 | unknown | — | — | — | 1.06 |
| — | — | — | — | — | 2.33 |
| — | — | — | — | — | 2.76 |
| — | — | — | — | — | 2.36 |
Applications
Where B4Ca4O8 is used.
Frequently Asked Questions
Common questions about B4Ca4O8, answered from cross-validated data.
What is B4Ca4O8?
B4Ca4O8 is a thermodynamically stable calcium borate compound characterized by its insulating electronic properties.
What is B4Ca4O8 used for?
What is the band gap of B4Ca4O8?
Is B4Ca4O8 a metal, semiconductor, or insulator?
Is B4Ca4O8 thermodynamically stable?
What is the crystal structure of B4Ca4O8?
What is the density of B4Ca4O8?
How many polymorphs of B4Ca4O8 are known?
What elements does B4Ca4O8 contain?
Where does the data for B4Ca4O8 come from?
How It Compares
As a stable member of the calcium borate family, B4Ca4O8 represents a distinct stoichiometric point within the broader landscape of oxide materials. While it lacks direct siblings in this specific dataset, it serves as a foundational example of how calcium and boron can integrate into a stable, wide-gap insulating framework.
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).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
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