BaC2
Barium carbide · Barium acetylide
Barium carbide is an inorganic compound that reacts readily with water to produce acetylene gas. It is primarily utilized as a chemical intermediate in the synthesis of other barium-containing compounds and in specialized metallurgical processes.
BaC
Overview
Key Properties
Cross-validated computational properties for Barium carbide, 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.
1.38–2.92 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.
0.147 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.
Above hull
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
40
3 databases, 17 space groups
Crystallography
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 | 2.13 | 0.1468 | -6.710 | 3.74 |
| I4/mmm (No. 139) | tetragonal | 1.62 | 0.1598 | -6.697 | 3.80 |
| R-3m (No. 166) | trigonal | 1.38 | 0.2412 | -6.616 | 4.54 |
| Pnma (No. 62) | orthorhombic | 2.92 | 0.4782 | -6.379 | 5.08 |
| P4/mmm (No. 123) | tetragonal | 0.00 | 3.4801 | -3.377 | 2.87 |
| C2/c (No. 15) | Monoclinic | — | — | — | 3.74 |
| R-3m (No. 166) | — | — | — | — | — |
| Cm (No. 8) | Monoclinic | — | — | — | 2.63 |
| Cm (No. 8) | Monoclinic | — | — | — | 2.69 |
| C2/m (No. 12) | Monoclinic | — | — | — | 3.82 |
| C2/c (No. 15) | Monoclinic | — | — | — | 3.85 |
| R-3m (No. 166) | Trigonal | — | — | — | 4.03 |
Uses
Applications
Where Barium carbide is used.
Chemical synthesisAcetylene gas productionMetallurgical additives
Reference
Frequently Asked Questions
Common questions about Barium carbide, answered from cross-validated data.
What is BaC2?
Barium carbide is an inorganic compound that reacts readily with water to produce acetylene gas. It is primarily utilized as a chemical intermediate in the synthesis of other barium-containing compounds and in specialized metallurgical processes.
What is BaC2 used for?
Barium carbide (BaC2) is used in chemical synthesis, acetylene gas production, and metallurgical additives.
What is the band gap of BaC2?
Barium carbide (BaC2) has a DFT-computed band gap of 1.38–2.92 eV across 40 reported structures.
Is BaC2 a metal, semiconductor, or insulator?
With a band gap up to 2.92 eV it is a semiconductor.
Is BaC2 thermodynamically stable?
Barium carbide (BaC2) has a lowest energy above hull of 0.147 eV/atom (above hull).
What is the crystal structure of BaC2?
The lowest-energy reported polymorph of Barium carbide (BaC2) is monoclinic symmetry, space group C2/c (No. 15).
What is the density of BaC2?
The computed density of the ground-state structure of Barium carbide (BaC2) is 3.74 g/cm³.
How many polymorphs of BaC2 are known?
40 structures of BaC2 are reported across 3 databases, spanning 17 distinct space groups.
What elements does BaC2 contain?
Barium carbide (BaC2) contains Ba and C (2 elements).
Where does the data for BaC2 come from?
BaC2 data is cross-referenced from materials_project, mpaloe, jarvis.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
Analyze BaC2 in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 53 integrated data sources.
Explore the Platform →