BaSiC
BaSiC is a semiconducting ternary compound containing barium, silicon, and carbon that is currently being studied for its structural properties.
About BaSiC
BaSiC is a ternary compound composed of barium, silicon, and carbon. As a semiconducting material, it represents a unique intersection of alkaline earth, metalloid, and non-metal chemistry, offering potential insights into complex bonding environments.
While current data indicates the material sits above the thermodynamic hull, its existence across multiple structural configurations makes it a subject of interest for computational materials science. Understanding its stability and electronic behavior is essential for mapping the broader landscape of ternary barium-based systems.
Key Properties
Cross-validated computational properties for BaSiC, 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 BaSiC. 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 BaSiC, 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 | 0.97 | 0.4443 | -5.348 | 3.79 |
| — | — | 0.93 | 0.4540 | 0.173 | — |
| Pnma (No. 62) | orthorhombic | 0.93 | 0.4562 | -5.336 | 4.14 |
| — | — | 1.05 | 0.4672 | 0.186 | — |
| I4mm (No. 107) | tetragonal | 0.28 | 0.7649 | 0.442 | — |
| I4mm (No. 107) | tetragonal | 0.26 | 0.7828 | 0.459 | — |
| I4mm (No. 107) | tetragonal | 0.32 | 0.8536 | -4.939 | 3.15 |
| — | — | 0.36 | 0.8665 | 0.586 | — |
| Cm (No. 8) | monoclinic | — | — | — | 3.63 |
| Cm (No. 8) | monoclinic | — | — | — | 4.73 |
| Cm (No. 8) | monoclinic | — | — | — | 5.53 |
Frequently Asked Questions
Common questions about BaSiC, answered from cross-validated data.
What is BaSiC?
BaSiC is a semiconducting ternary compound containing barium, silicon, and carbon that is currently being studied for its structural properties.
What is the band gap of BaSiC?
Is BaSiC a metal, semiconductor, or insulator?
Is BaSiC thermodynamically stable?
What is the crystal structure of BaSiC?
What is the density of BaSiC?
How many polymorphs of BaSiC are known?
What elements does BaSiC contain?
Where does the data for BaSiC come from?
How It Compares
As a relatively rare ternary phase, BaSiC serves as a foundational study in the exploration of barium-silicon-carbon interactions, providing a baseline for future investigations into more complex or stable derivatives within this chemical space.
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)
- 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)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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