Mg2C3
Mg2C3 is a semiconducting magnesium carbide that exists in a metastable state with diverse structural possibilities.
About Mg2C3
Mg2C3 is a magnesium-based carbide that exhibits semiconducting electronic behavior. Its structural complexity is highlighted by a significant number of reported configurations across multiple databases, reflecting an intricate arrangement of carbon and magnesium atoms.
Due to its position above the thermodynamic hull, this compound is considered metastable. This characteristic makes it a subject of interest for researchers investigating high-pressure synthesis and the fundamental limits of carbide stability in materials science.
Key Properties
Cross-validated computational properties for Mg2C3, 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 Mg2C3. 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 Mg2C3, 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. |
|---|---|---|---|---|---|
| Pnnm (No. 58) | orthorhombic | 1.74 | 0.0370 | 0.035 | — |
| — | — | 1.76 | 0.1556 | 0.156 | — |
| Pnnm (No. 58) | orthorhombic | 1.65 | 0.1724 | -7.464 | 2.20 |
| C2/m (No. 12) | monoclinic | — | — | — | 2.56 |
| P2 (No. 3) | monoclinic | — | — | — | 2.35 |
| P2 (No. 3) | monoclinic | — | — | — | 2.45 |
| P2 (No. 3) | monoclinic | — | — | — | 2.67 |
| Cm (No. 8) | monoclinic | — | — | — | 2.25 |
| Pnnm (No. 58) | orthorhombic | — | — | — | 2.27 |
| Cm (No. 8) | monoclinic | — | — | — | 2.10 |
| Cm (No. 8) | monoclinic | — | — | — | 2.14 |
| Pnnm (No. 58) | orthorhombic | — | — | — | 2.22 |
Applications
Where Mg2C3 is used.
Frequently Asked Questions
Common questions about Mg2C3, answered from cross-validated data.
What is Mg2C3?
Mg2C3 is a semiconducting magnesium carbide that exists in a metastable state with diverse structural possibilities.
What is Mg2C3 used for?
What is the band gap of Mg2C3?
Is Mg2C3 a metal, semiconductor, or insulator?
Is Mg2C3 thermodynamically stable?
What is the crystal structure of Mg2C3?
What is the density of Mg2C3?
How many polymorphs of Mg2C3 are known?
What elements does Mg2C3 contain?
Where does the data for Mg2C3 come from?
How It Compares
As a unique carbide phase, Mg2C3 occupies a distinct niche in the study of binary magnesium-carbon systems. While many carbides are highly stable, this compound serves as a critical case study for understanding the synthesis challenges and structural diversity inherent in non-equilibrium phases.
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)
- 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)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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