CaB4O7
calcium tetraborate · calcium borate
Calcium tetraborate is a stable, insulating borate compound primarily utilized in the production of specialized glasses and optical materials.
About calcium tetraborate
Calcium tetraborate is a thermodynamically stable inorganic compound composed of calcium, boron, and oxygen. As a wide-gap insulator, it maintains structural integrity under various conditions, making it a reliable candidate for specialized material synthesis and industrial processing.
Its significance lies in its role as a stable host matrix for various technological applications. The compound is frequently utilized in the development of advanced glass materials and optical components where its insulating nature and chemical robustness provide essential performance advantages.
Key Properties
Cross-validated computational properties for calcium tetraborate, 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 CaB4O7. 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 CaB4O7, 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. |
|---|---|---|---|---|---|
| Pmn21 (No. 31) | orthorhombic | 6.37 | 0.0000 | -2.784 | — |
| P21/c (No. 14) | monoclinic | 5.64 | 0.0000 | -8.305 | 2.73 |
| — | — | 6.71 | 0.0204 | -2.836 | — |
| — | — | 6.43 | 0.0306 | -2.826 | — |
| Pmn21 (No. 31) | orthorhombic | 6.32 | 0.0307 | -8.275 | 3.37 |
| Pmn21 (No. 31) | orthorhombic | — | — | — | 3.37 |
| Pmn21 (No. 31) | orthorhombic | — | — | — | 3.30 |
| Pmn21 (No. 31) | orthorhombic | — | — | — | 3.24 |
| P21/c (No. 14) | monoclinic | — | — | — | 2.69 |
| Pmn21 (No. 31) | orthorhombic | — | — | — | 3.34 |
Applications
Where calcium tetraborate is used.
Frequently Asked Questions
Common questions about calcium tetraborate, answered from cross-validated data.
What is CaB4O7?
Calcium tetraborate is a stable, insulating borate compound primarily utilized in the production of specialized glasses and optical materials.
What is CaB4O7 used for?
What is the band gap of CaB4O7?
Is CaB4O7 a metal, semiconductor, or insulator?
Is CaB4O7 thermodynamically stable?
What is the crystal structure of CaB4O7?
What is the density of CaB4O7?
How many polymorphs of CaB4O7 are known?
What elements does CaB4O7 contain?
Where does the data for CaB4O7 come from?
How It Compares
As a stable member of the borate family, this compound serves as a fundamental building block for structural glass networks. It occupies a distinct position in material science due to its thermodynamic stability and favorable insulating characteristics, which allow it to function effectively in environments where thermal and electrical resistance are critical requirements.
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)
- oqmd — Data from the OQMD (oqmd.org). Cite: Saal et al., JOM 65, 1501 (2013); Kirklin et al., npj Comp. Mater. 1, 15010 (2015). (CC-BY-4.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
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