Ba4Ca4Si4
Ba4Ca4Si4 is a thermodynamically stable, semiconducting ternary compound consisting of barium, calcium, and silicon.
About Ba4Ca4Si4
Ba4Ca4Si4 is a complex ternary silicide composed of barium, calcium, and silicon. As a thermodynamically stable phase located on the convex hull, it represents a robust crystalline arrangement within this chemical system, supported by multiple reported structural characterizations across materials databases. Its electronic character is defined as semiconducting, making it an interesting subject for fundamental research into structure-property relationships in alkaline-earth silicides. The material is primarily utilized in solid-state chemistry research to explore the interplay between heavy alkaline-earth metals and silicon networks. By providing a stable platform for electronic investigation, it serves as a valuable case study for understanding how atomic substitution and structural geometry influence the semiconducting behavior of ternary silicides.
Key Properties
Cross-validated computational properties for Ba4Ca4Si4, 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 Ba4Ca4Si4, 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 | 0.18 | 0.0000 | -3.510 | 3.41 |
| F-43m (No. 216) | cubic | 0.39 | 0.4851 | -3.025 | 3.42 |
| — | — | — | — | — | 2.50 |
| — | — | — | — | — | 2.31 |
| Pnma (No. 62) | — | — | — | — | — |
Applications
Where Ba4Ca4Si4 is used.
Frequently Asked Questions
Common questions about Ba4Ca4Si4, answered from cross-validated data.
What is Ba4Ca4Si4?
Ba4Ca4Si4 is a thermodynamically stable, semiconducting ternary compound consisting of barium, calcium, and silicon.
What is Ba4Ca4Si4 used for?
What is the band gap of Ba4Ca4Si4?
Is Ba4Ca4Si4 a metal, semiconductor, or insulator?
Is Ba4Ca4Si4 thermodynamically stable?
What is the crystal structure of Ba4Ca4Si4?
What is the density of Ba4Ca4Si4?
How many polymorphs of Ba4Ca4Si4 are known?
What elements does Ba4Ca4Si4 contain?
Where does the data for Ba4Ca4Si4 come from?
How It Compares
As a unique ternary silicide, Ba4Ca4Si4 occupies a distinct position in materials science, serving as a stable reference point for exploring the electronic properties of alkaline-earth-based silicon compounds.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
- aflow — Data from AFLOW. Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012).
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