BaC2
Barium carbide · Barium acetylide
Barium carbide is a semiconducting binary compound of barium and carbon that is primarily studied for its complex structural behavior.
About Barium carbide
Barium carbide is a binary compound composed of barium and carbon. As a semiconducting material, it represents a specialized chemical system that has been the subject of extensive structural investigation across multiple databases.
While it is often found to be thermodynamically unstable relative to other phases, its complex structural landscape makes it a significant subject for researchers studying carbide chemistry and solid-state reactivity.
Key Properties
Cross-validated computational properties for Barium carbide, aggregated across 5 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 BaC2. 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 BaC2, 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. |
|---|---|---|---|---|---|
| C2/c (No. 15) | monoclinic | 2.22 | 0.0000 | -0.084 | — |
| I4/mmm (No. 139) | tetragonal | 1.79 | 0.0063 | -0.077 | — |
| R-3m (No. 166) | trigonal | 1.47 | 0.0560 | -0.028 | — |
| C2/c (No. 15) | monoclinic | 2.13 | 0.1468 | -6.710 | 3.74 |
| — | — | 2.04 | 0.1552 | 0.085 | — |
| I4/mmm (No. 139) | tetragonal | 1.62 | 0.1598 | -6.697 | 3.80 |
| — | — | 1.68 | 0.1636 | 0.094 | — |
| R-3m (No. 166) | trigonal | 1.39 | 0.2412 | -6.616 | 4.54 |
| Pnma (No. 62) | orthorhombic | 2.92 | 0.4782 | -6.379 | 5.08 |
| — | — | 2.99 | 0.4792 | 0.409 | — |
| P2/m (No. 10) | monoclinic | 1.00 | 0.6658 | 0.582 | — |
| Pmmm (No. 47) | orthorhombic | 0.55 | 0.6676 | 0.584 | — |
Applications
Where Barium carbide is used.
Frequently Asked Questions
Common questions about Barium carbide, answered from cross-validated data.
What is BaC2?
Barium carbide is a semiconducting binary compound of barium and carbon that is primarily studied for its complex structural behavior.
What is BaC2 used for?
What is the band gap of BaC2?
Is BaC2 a metal, semiconductor, or insulator?
Is BaC2 thermodynamically stable?
What is the crystal structure of BaC2?
How many polymorphs of BaC2 are known?
What elements does BaC2 contain?
Where does the data for BaC2 come from?
How It Compares
As a unique binary carbide, this compound serves as a distinct example of alkaline earth metal carbon chemistry, standing apart from more common industrial carbides due to its specific electronic character and structural diversity.
Data sources & attribution
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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