Ca3SiBr2
Ca3SiBr2 is a metastable semiconducting material composed of calcium, silicon, and bromine atoms.
About Ca3SiBr2
Ca3SiBr2 is a complex inorganic compound composed of calcium, silicon, and bromine. As a semiconducting material, it exhibits electronic characteristics that make it an intriguing subject for fundamental materials science research, particularly in the exploration of new halide-based frameworks.
This compound is classified as metastable, suggesting that its synthesis and preservation require specific thermodynamic conditions. With dozens of reported structures across various databases, it represents a significant point of interest for researchers mapping the structural landscape of ternary calcium-silicon-bromine systems.
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.
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 Ca3SiBr2. 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 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 | 0.0135 | -3.858 | 2.87 |
| Immm (No. 71) | orthorhombic | 0.11 | 0.0200 | -1.345 | — |
| — | — | 0.40 | 0.0341 | -1.343 | — |
| I4/mmm (No. 139) | tetragonal | 0.00 | 0.1216 | -3.750 | 2.92 |
| I4/mmm (No. 139) | tetragonal | 0.00 | 0.1245 | -1.240 | — |
| I4/mmm (No. 139) | tetragonal | 0.00 | 0.1245 | -1.240 | — |
| — | — | 0.00 | 0.1425 | -1.235 | — |
| Cm (No. 8) | monoclinic | 0.00 | 0.1618 | -3.710 | 2.48 |
| Cm (No. 8) | monoclinic | 0.00 | 0.1646 | -3.707 | 2.38 |
| P-3m1 (No. 164) | trigonal | 0.00 | 0.1681 | -3.704 | 2.56 |
| R-3m (No. 166) | trigonal | 0.00 | 0.1798 | -3.692 | 2.36 |
| — | — | 0.00 | 0.1840 | -1.194 | — |
Frequently Asked Questions
Common questions about Ca3SiBr2, answered from cross-validated data.
What is Ca3SiBr2?
Ca3SiBr2 is a metastable semiconducting material composed of calcium, silicon, and bromine atoms.
What is the band gap of Ca3SiBr2?
Is Ca3SiBr2 a metal, semiconductor, or insulator?
Is Ca3SiBr2 thermodynamically stable?
What is the crystal structure of Ca3SiBr2?
What is the density of Ca3SiBr2?
How many polymorphs of Ca3SiBr2 are known?
What elements does Ca3SiBr2 contain?
Where does the data for Ca3SiBr2 come from?
How It Compares
As a unique ternary compound, Ca3SiBr2 serves as a specialized entry in the broader landscape of calcium-based halide semiconductors, representing a distinct structural configuration that does not currently have closely related siblings in its immediate chemical class.
Data sources & attribution
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- 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)
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