Br3CaCs
This compound is a complex halide consisting of calcium, cesium, and bromine. It is primarily studied in materials science for its structural properties and potential utility in specialized optical or electronic applications.
BrCaCs
Overview
Key Properties
Cross-validated computational properties for Br3CaCs, 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.
4.39 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)
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
3
3 databases, 2 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for Br3CaCs, 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. |
|---|---|---|---|---|---|
| Pm-3m (No. 221) | cubic | 4.39 | 0.0000 | -3.869 | 3.68 |
| Cmcm (No. 63) | — | — | — | — | — |
| — | — | — | — | — | 2.61 |
Uses
Applications
Where Br3CaCs is used.
Materials science researchSolid-state chemistry studiesOptical material development
Reference
Frequently Asked Questions
Common questions about Br3CaCs, answered from cross-validated data.
What is Br3CaCs?
This compound is a complex halide consisting of calcium, cesium, and bromine. It is primarily studied in materials science for its structural properties and potential utility in specialized optical or electronic applications.
More questions
What is Br3CaCs used for?
Br3CaCs is used in materials science research, solid-state chemistry studies, and optical material development.
What is the band gap of Br3CaCs?
Br3CaCs has a DFT-computed band gap of 4.39 eV across 3 reported structures.
Is Br3CaCs a metal, semiconductor, or insulator?
With a wide band gap up to 4.39 eV it is an insulator / wide-band-gap material.
Is Br3CaCs thermodynamically stable?
Yes — Br3CaCs sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of Br3CaCs?
The lowest-energy reported polymorph of Br3CaCs is cubic symmetry, space group Pm-3m (No. 221).
What is the density of Br3CaCs?
The computed density of the ground-state structure of Br3CaCs is 3.68 g/cm³.
How many polymorphs of Br3CaCs are known?
3 structures of Br3CaCs are reported across 3 databases, spanning 2 distinct space groups.
What elements does Br3CaCs contain?
Br3CaCs contains Br, Ca, and Cs (3 elements).
Where does the data for Br3CaCs come from?
Br3CaCs data is cross-referenced from materials_project, nomad, omat24.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- nomad — Data from NOMAD. Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
Analyze Br3CaCs in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 53 integrated data sources.
Explore the Platform →