BeC2
BeC2 is a wide-gap insulating beryllium carbide that exists as a metastable phase with a high degree of structural complexity.
About BeC2
BeC2 is a beryllium carbide compound characterized by its wide-gap insulating electronic nature. Due to its position above the thermodynamic hull, it is considered a metastable phase that requires specific conditions for synthesis and stabilization.
This material is a subject of extensive theoretical interest, with a vast array of predicted structural configurations identified across major materials databases. Its study contributes to the broader understanding of bonding behaviors in light-element carbides and the potential for novel carbon-based frameworks.
Key Properties
Cross-validated computational properties for BeC2, aggregated across 4 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 BeC2. 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 BeC2, 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. |
|---|---|---|---|---|---|
| P1 (No. 1) | triclinic | 0.00 | 0.6373 | 0.436 | — |
| P42/mnm (No. 136) | tetragonal | 1.89 | 0.8829 | 0.681 | — |
| P42/mnm (No. 136) | tetragonal | 1.67 | 0.9645 | -6.551 | 1.88 |
| — | — | 0.00 | 1.0197 | 0.903 | — |
| Pn-3m (No. 224) | cubic | 3.22 | 1.1283 | -6.387 | 1.07 |
| Pmmm (No. 47) | orthorhombic | 0.00 | 1.3284 | 1.127 | — |
| — | — | 0.00 | 2.7475 | 2.631 | — |
| — | — | 0.00 | 3.0866 | 2.970 | — |
| P-1 (No. 2) | triclinic | — | — | — | 2.19 |
| P1 (No. 1) | triclinic | — | — | — | 3.22 |
| P1 (No. 1) | triclinic | — | — | — | 2.31 |
| P1 (No. 1) | triclinic | — | — | — | 2.39 |
Applications
Where BeC2 is used.
Frequently Asked Questions
Common questions about BeC2, answered from cross-validated data.
What is BeC2?
BeC2 is a wide-gap insulating beryllium carbide that exists as a metastable phase with a high degree of structural complexity.
What is BeC2 used for?
What is the band gap of BeC2?
Is BeC2 a metal, semiconductor, or insulator?
Is BeC2 thermodynamically stable?
What is the crystal structure of BeC2?
How many polymorphs of BeC2 are known?
What elements does BeC2 contain?
Where does the data for BeC2 come from?
How It Compares
As a member of the beryllium-carbon system, BeC2 represents a unique structural challenge compared to more stable, naturally occurring carbide phases. Its high structural diversity suggests complex potential energy landscapes that distinguish it from simpler, more thermodynamically favored binary compounds.
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.
Analyze BeC2 in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 85 source databases.
Explore the Platform →