Ca3SiBr2
This compound is a ternary inorganic material consisting of calcium, silicon, and bromine. It belongs to a class of halide-containing silicides often investigated for their structural properties and potential roles in solid-state chemistry research.
BrCaSi
Overview
Key Properties
Cross-validated computational properties for Ca3SiBr2, 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.
0.32 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.
0.025 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.
Metastable
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
36
3 databases, 7 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for Ca3SiBr2, 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. |
|---|---|---|---|---|---|
| Immm (No. 71) | orthorhombic | 0.32 | 0.0254 | -3.846 | 2.87 |
| I4/mmm (No. 139) | tetragonal | 0.00 | 0.1335 | -3.738 | 2.92 |
| Cm (No. 8) | monoclinic | 0.00 | 0.1736 | -3.698 | 2.48 |
| Cm (No. 8) | monoclinic | 0.00 | 0.1764 | -3.695 | 2.38 |
| P-3m1 (No. 164) | trigonal | 0.00 | 0.1800 | -3.692 | 2.56 |
| R-3m (No. 166) | trigonal | 0.00 | 0.1917 | -3.680 | 2.36 |
| R3m (No. 160) | trigonal | 0.00 | 0.2098 | -3.662 | 2.89 |
| P-6m2 (No. 187) | hexagonal | 0.00 | 0.2523 | -3.619 | 2.91 |
| R3m (No. 160) | trigonal | 0.00 | 0.2738 | -3.598 | 2.74 |
| R-3m (No. 166) | — | — | — | — | — |
| I4/mmm (No. 139) | Tetragonal | — | — | — | 2.92 |
| Cm (No. 8) | Monoclinic | — | — | — | 2.52 |
Uses
Applications
Where Ca3SiBr2 is used.
Solid-state chemistry researchMaterials science exploration
Reference
Frequently Asked Questions
Common questions about Ca3SiBr2, answered from cross-validated data.
What is Ca3SiBr2?
This compound is a ternary inorganic material consisting of calcium, silicon, and bromine. It belongs to a class of halide-containing silicides often investigated for their structural properties and potential roles in solid-state chemistry research.
More questions
What is Ca3SiBr2 used for?
Ca3SiBr2 is used in solid-state chemistry research and materials science exploration.
What is the band gap of Ca3SiBr2?
Ca3SiBr2 has a DFT-computed band gap of 0.32 eV across 36 reported structures.
Is Ca3SiBr2 a metal, semiconductor, or insulator?
With a band gap up to 0.32 eV it is a semiconductor.
Is Ca3SiBr2 thermodynamically stable?
Ca3SiBr2 has a lowest energy above hull of 0.025 eV/atom (metastable).
What is the crystal structure of Ca3SiBr2?
The lowest-energy reported polymorph of Ca3SiBr2 is orthorhombic symmetry, space group Immm (No. 71).
What is the density of Ca3SiBr2?
The computed density of the ground-state structure of Ca3SiBr2 is 2.87 g/cm³.
How many polymorphs of Ca3SiBr2 are known?
36 structures of Ca3SiBr2 are reported across 3 databases, spanning 7 distinct space groups.
What elements does Ca3SiBr2 contain?
Ca3SiBr2 contains Br, Ca, and Si (3 elements).
Where does the data for Ca3SiBr2 come from?
Ca3SiBr2 data is cross-referenced from materials_project, jarvis, mpaloe.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
- mpaloe — Data from mpaloe.
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