AuC2
AuC2 is a semiconducting gold-carbon compound that is structurally complex and typically exists in a metastable state.
About AuC2
AuC2 is a distinct gold-carbon compound that exhibits semiconducting electronic characteristics. Due to its position above the thermodynamic hull, it is considered a metastable phase that requires specific synthesis conditions to stabilize its structure. Its existence is supported by a significant number of reported structures across multiple databases, highlighting its interest in theoretical and experimental materials science.
This compound serves as an intriguing subject for investigating metal-carbon bonding and the potential for creating novel semiconducting materials. While its thermodynamic profile suggests limited stability under ambient conditions, the breadth of reported structural data underscores its importance in understanding the complex phase space of gold-based binary systems.
Key Properties
Cross-validated computational properties for AuC2, 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 AuC2. 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 AuC2, 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. |
|---|---|---|---|---|---|
| Cmmm (No. 65) | orthorhombic | 0.00 | 0.7771 | 0.775 | — |
| Pmmm (No. 47) | orthorhombic | 0.00 | 0.9948 | 0.993 | — |
| C2/m (No. 12) | monoclinic | 0.00 | 1.2384 | 1.236 | — |
| — | — | 0.00 | 1.4555 | 1.455 | — |
| P6/mmm (No. 191) | hexagonal | 2.85 | 1.5434 | -21.950 | 4.24 |
| — | — | 0.00 | 3.2811 | 3.281 | — |
| P1 (No. 1) | triclinic | — | — | — | 8.26 |
| P1 (No. 1) | triclinic | — | — | — | 7.59 |
| P1 (No. 1) | triclinic | — | — | — | 7.68 |
| P1 (No. 1) | triclinic | — | — | — | 7.61 |
| P1 (No. 1) | triclinic | — | — | — | 6.66 |
| P1 (No. 1) | triclinic | — | — | — | 7.73 |
Applications
Where AuC2 is used.
Frequently Asked Questions
Common questions about AuC2, answered from cross-validated data.
What is AuC2?
AuC2 is a semiconducting gold-carbon compound that is structurally complex and typically exists in a metastable state.
What is AuC2 used for?
What is the band gap of AuC2?
Is AuC2 a metal, semiconductor, or insulator?
Is AuC2 thermodynamically stable?
What is the crystal structure of AuC2?
What is the density of AuC2?
How many polymorphs of AuC2 are known?
What elements does AuC2 contain?
Where does the data for AuC2 come from?
How It Compares
As a unique binary compound, AuC2 occupies a specialized niche in materials research, serving as a primary case study for gold-carbon interactions where traditional metallic behavior is replaced by semiconducting properties.
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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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