CaBiB
CaBiB is a semimetallic ternary compound of calcium, bismuth, and boron that exists in a metastable state.
About CaBiB
CaBiB is a ternary inorganic compound composed of calcium, bismuth, and boron. Its electronic character is defined as near-zero-gap, placing it in the semimetallic regime, which makes it an intriguing subject for fundamental studies in condensed matter physics.
Due to its position above the thermodynamic hull, this material is considered likely unstable under standard conditions. Despite this, it remains a notable subject of interest within structural databases, where multiple distinct configurations have been documented for further investigation.
Key Properties
Cross-validated computational properties for CaBiB, 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 CaBiB. 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 CaBiB, 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. |
|---|---|---|---|---|---|
| — | — | 0.00 | 1.0036 | 0.403 | — |
| F-43m (No. 216) | cubic | 0.10 | 1.4007 | 0.806 | — |
| — | — | 0.00 | 1.4948 | 0.895 | — |
| — | — | 0.30 | 1.5283 | 0.928 | — |
| F-43m (No. 216) | cubic | 0.08 | 1.5357 | -23.446 | 5.24 |
| Pm (No. 6) | monoclinic | — | — | — | 3.98 |
| Pm (No. 6) | monoclinic | — | — | — | 4.94 |
| Pm (No. 6) | monoclinic | — | — | — | 4.57 |
Frequently Asked Questions
Common questions about CaBiB, answered from cross-validated data.
What is CaBiB?
CaBiB is a semimetallic ternary compound of calcium, bismuth, and boron that exists in a metastable state.
What is the band gap of CaBiB?
Is CaBiB a metal, semiconductor, or insulator?
Is CaBiB thermodynamically stable?
What is the crystal structure of CaBiB?
How many polymorphs of CaBiB are known?
What elements does CaBiB contain?
Where does the data for CaBiB come from?
How It Compares
As a unique ternary phase, CaBiB occupies a specialized niche in materials science. Without direct structural siblings in its immediate class, it serves as a distinct case study for understanding the complex interplay between heavy elements like bismuth and lighter metalloids like boron in unstable crystalline frameworks.
Data sources & attribution
- 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)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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