Br3CaRb
Br3CaRb is a stable, insulating ternary bromide compound characterized by its reliable structural configuration.
About Br3CaRb
Br3CaRb is a thermodynamically stable inorganic compound that exists on the convex hull, indicating significant structural robustness. As a wide-band-gap insulator, it possesses electronic properties characteristic of materials that do not easily conduct electricity under standard conditions.
Its presence across multiple structural databases highlights its importance as a subject of ongoing materials research. The compound serves as a model for understanding halide-based systems and their potential utility in specialized electronic or optical applications.
Key Properties
Cross-validated computational properties for Br3CaRb, 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 Br3CaRb, 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. |
|---|---|---|---|---|---|
| Pnma (No. 62) | orthorhombic | 4.30 | 0.0000 | -3.864 | 3.55 |
| Pnma (No. 62) | orthorhombic | 4.63 | 0.0001 | -3.864 | 3.44 |
| Pm-3m (No. 221) | cubic | 4.08 | 0.0237 | -3.840 | 3.21 |
| Cm (No. 8) | monoclinic | 4.07 | 0.0242 | -3.839 | 3.20 |
| — | — | — | — | — | — |
| Amm2 (No. 38) | — | — | — | — | — |
Applications
Where Br3CaRb is used.
Frequently Asked Questions
Common questions about Br3CaRb, answered from cross-validated data.
What is Br3CaRb?
Br3CaRb is a stable, insulating ternary bromide compound characterized by its reliable structural configuration.
What is Br3CaRb used for?
What is the band gap of Br3CaRb?
Is Br3CaRb a metal, semiconductor, or insulator?
Is Br3CaRb thermodynamically stable?
What is the crystal structure of Br3CaRb?
What is the density of Br3CaRb?
How many polymorphs of Br3CaRb are known?
What elements does Br3CaRb contain?
Where does the data for Br3CaRb come from?
How It Compares
As a thermodynamically stable member of its chemical family, Br3CaRb represents a well-defined structural configuration within the landscape of ternary bromides. It serves as a foundational example of how calcium and rubidium can integrate into a halide framework to create a stable, insulating material.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- alexandria — Data from alexandria.
- nomad — Data from NOMAD. Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019).
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