CsBr3
CsBr3 is a thermodynamically stable, semiconducting inorganic compound formed from cesium and bromine.
About CsBr3
CsBr3 is a distinct inorganic compound composed of cesium and bromine. As a thermodynamically stable phase located on the convex hull, it represents a robust structural arrangement within its chemical system.
This material exhibits semiconducting electronic characteristics, making it an interesting subject for research into specialized electronic and optical applications. Its structural diversity is highlighted by numerous reported configurations, underscoring its significance in solid-state chemistry.
Key Properties
Cross-validated computational properties for CsBr3, 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.
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 CsBr3. 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 CsBr3, 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. |
|---|---|---|---|---|---|
| — | — | 2.26 | 0.0000 | -1.219 | — |
| Pnma (No. 62) | orthorhombic | 2.22 | 0.0000 | -2.834 | 3.83 |
| — | — | 2.16 | 0.0236 | -1.196 | — |
| — | — | 0.00 | 0.3801 | -0.839 | — |
| — | — | 0.00 | 0.4118 | -0.808 | — |
| — | — | 0.00 | 0.4432 | -0.776 | — |
| — | — | 0.00 | 0.4914 | -0.728 | — |
| C2 (No. 5) | monoclinic | — | — | — | 3.40 |
| P-1 (No. 2) | triclinic | — | — | — | 2.61 |
| P-1 (No. 2) | triclinic | — | — | — | 4.14 |
| P-1 (No. 2) | triclinic | — | — | — | 3.46 |
| C2/m (No. 12) | monoclinic | — | — | — | 6.63 |
Applications
Where CsBr3 is used.
Frequently Asked Questions
Common questions about CsBr3, answered from cross-validated data.
What is CsBr3?
CsBr3 is a thermodynamically stable, semiconducting inorganic compound formed from cesium and bromine.
What is CsBr3 used for?
What is the band gap of CsBr3?
Is CsBr3 a metal, semiconductor, or insulator?
Is CsBr3 thermodynamically stable?
What is the crystal structure of CsBr3?
What is the density of CsBr3?
How many polymorphs of CsBr3 are known?
What elements does CsBr3 contain?
Where does the data for CsBr3 come from?
How It Compares
As a unique member of the cesium-bromine system, CsBr3 serves as a key reference point for understanding the phase stability and electronic behavior of polybromide materials.
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)
- 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.
Analyze CsBr3 in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 85 source databases.
Explore the Platform →