Bi4Ca4O8
This bismuth calcium oxide is a complex inorganic compound often studied for its structural properties in the field of solid-state chemistry. It serves as a precursor or component in the synthesis of advanced ceramic materials and superconducting oxides.
BiCaO
Overview
Key Properties
Cross-validated computational properties for Bi4Ca4O8, aggregated across 2 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.
0.27–2.61 eV
Range across DFT structures
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.
0.000 eV/atom
Best (lowest) across sources
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.
On hull (stable)
1 DFT source
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
18
2 databases, 12 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for Bi4Ca4O8, 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. |
|---|---|---|---|---|---|
| C2/c (No. 15) | monoclinic | 2.61 | 0.0000 | -6.366 | 6.63 |
| C2/m (No. 12) | monoclinic | 1.76 | 0.0225 | -6.343 | 6.56 |
| Imma (No. 74) | orthorhombic | 1.79 | 0.0527 | -6.313 | 6.68 |
| Cm (No. 8) | monoclinic | 1.81 | 0.0598 | -6.306 | 6.70 |
| Cm (No. 8) | monoclinic | 1.72 | 0.0631 | -6.303 | 6.66 |
| R3m (No. 160) | trigonal | 1.59 | 0.0725 | -6.293 | 6.59 |
| P3m1 (No. 156) | trigonal | 1.66 | 0.0824 | -6.283 | 6.56 |
| Pnma (No. 62) | orthorhombic | 1.56 | 0.0854 | -6.280 | 7.44 |
| P3m1 (No. 156) | trigonal | 1.65 | 0.0923 | -6.273 | 6.54 |
| Fd-3m (No. 227) | cubic | 1.79 | 0.1022 | -6.263 | 6.54 |
| Pbcm (No. 57) | orthorhombic | 1.60 | 0.1091 | -6.256 | 7.27 |
| Cmcm (No. 63) | orthorhombic | 1.14 | 0.1113 | -6.254 | 7.33 |
Uses
Applications
Where Bi4Ca4O8 is used.
Materials science researchSynthesis of high-temperature superconductorsCeramic engineering
Reference
Frequently Asked Questions
Common questions about Bi4Ca4O8, answered from cross-validated data.
What is Bi4Ca4O8?
This bismuth calcium oxide is a complex inorganic compound often studied for its structural properties in the field of solid-state chemistry. It serves as a precursor or component in the synthesis of advanced ceramic materials and superconducting oxides.
More questions
What is Bi4Ca4O8 used for?
Bi4Ca4O8 is used in materials science research, synthesis of high-temperature superconductors, and ceramic engineering.
What is the band gap of Bi4Ca4O8?
Bi4Ca4O8 has a DFT-computed band gap of 0.27–2.61 eV across 18 reported structures.
Is Bi4Ca4O8 a metal, semiconductor, or insulator?
With a band gap up to 2.61 eV it is a semiconductor.
Is Bi4Ca4O8 thermodynamically stable?
Yes — Bi4Ca4O8 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of Bi4Ca4O8?
The lowest-energy reported polymorph of Bi4Ca4O8 is monoclinic symmetry, space group C2/c (No. 15).
What is the density of Bi4Ca4O8?
The computed density of the ground-state structure of Bi4Ca4O8 is 6.63 g/cm³.
How many polymorphs of Bi4Ca4O8 are known?
18 structures of Bi4Ca4O8 are reported across 2 databases, spanning 12 distinct space groups.
What elements does Bi4Ca4O8 contain?
Bi4Ca4O8 contains Bi, Ca, and O (3 elements).
Where does the data for Bi4Ca4O8 come from?
Bi4Ca4O8 data is cross-referenced from materials_project, omat24.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
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