CaBHO3
CaBHO3 is a stable, insulating inorganic compound containing calcium, boron, hydrogen, and oxygen.
About CaBHO3
CaBHO3 is a complex inorganic compound composed of calcium, boron, hydrogen, and oxygen. As a thermodynamically stable phase residing on the convex hull, it represents a robust structural arrangement that is of significant interest for fundamental materials science research.
Characterized as a wide-gap insulator, this material exhibits electronic properties typical of stable, non-conducting oxides. With multiple reported crystal structures across various databases, it serves as a valuable subject for investigating the interplay between hydrogen incorporation and structural stability in borate-based systems.
Key Properties
Cross-validated computational properties for CaBHO3, 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 CaBHO3. 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 CaBHO3, 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/c (No. 14) | monoclinic | 5.30 | 0.0000 | -2.564 | — |
| — | — | 5.26 | 0.0000 | -2.630 | — |
| P21/c (No. 14) | monoclinic | 4.97 | 0.0000 | -7.246 | 2.52 |
| P21 (No. 4) | monoclinic | 4.49 | 0.0124 | -7.234 | 2.47 |
| P21/m (No. 11) | monoclinic | — | — | — | 2.59 |
| P21/m (No. 11) | monoclinic | — | — | — | 2.57 |
| P21/c (No. 14) | monoclinic | — | — | — | 2.60 |
| P21/m (No. 11) | monoclinic | — | — | — | 2.56 |
| P21 (No. 4) | monoclinic | — | — | — | 2.47 |
| P21/c (No. 14) | monoclinic | — | — | — | 2.59 |
| P21 (No. 4) | monoclinic | — | — | — | 2.50 |
| P21 (No. 4) | monoclinic | — | — | — | 2.56 |
Applications
Where CaBHO3 is used.
Frequently Asked Questions
Common questions about CaBHO3, answered from cross-validated data.
What is CaBHO3?
CaBHO3 is a stable, insulating inorganic compound containing calcium, boron, hydrogen, and oxygen.
What is CaBHO3 used for?
What is the band gap of CaBHO3?
Is CaBHO3 a metal, semiconductor, or insulator?
Is CaBHO3 thermodynamically stable?
What is the crystal structure of CaBHO3?
What is the density of CaBHO3?
How many polymorphs of CaBHO3 are known?
What elements does CaBHO3 contain?
Where does the data for CaBHO3 come from?
How It Compares
As a unique inorganic phase, CaBHO3 serves as a distinct representative of hydrogen-containing calcium borates. Its thermodynamic stability distinguishes it as a reliable reference point for understanding the structural diversity and chemical bonding environments inherent in this specific class of materials.
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)
- 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)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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