CeAs2
CeAs2 is a metastable, semimetallic cerium arsenide known for its extensive structural diversity.
About CeAs2
CeAs2 is a cerium-based pnictide characterized by its near-zero-gap electronic structure, placing it in the regime of semimetallic materials. Its complex structural landscape is evidenced by a high degree of polymorphism, reflecting a delicate balance of atomic arrangements within its crystalline framework.
As a metastable compound, it represents a fascinating case study in solid-state chemistry where synthesis conditions play a critical role in stabilizing specific structural phases. Its electronic nature makes it a subject of interest for researchers investigating the interplay between rare-earth magnetism and semimetallic transport properties.
Key Properties
Cross-validated computational properties for CeAs2, 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 CeAs2. 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 CeAs2, 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. |
|---|---|---|---|---|---|
| Pnma (No. 62) | orthorhombic | 0.12 | 0.0000 | -1.049 | — |
| Pnma (No. 62) | orthorhombic | 0.12 | 0.0002 | -1.048 | — |
| Pnma (No. 62) | orthorhombic | 0.07 | 0.0515 | -21.207 | 7.01 |
| — | — | 0.00 | 0.2192 | -0.772 | — |
| — | — | 0.00 | 0.5171 | -0.474 | — |
| P1 (No. 1) | triclinic | — | — | — | 5.65 |
| P-1 (No. 2) | triclinic | — | — | — | 5.84 |
| P-1 (No. 2) | triclinic | — | — | — | 7.31 |
| Cm (No. 8) | monoclinic | — | — | — | 5.29 |
| C2/m (No. 12) | monoclinic | — | — | — | 4.03 |
| C2/m (No. 12) | monoclinic | — | — | — | 4.36 |
| C2/m (No. 12) | monoclinic | — | — | — | 3.85 |
Applications
Where CeAs2 is used.
Frequently Asked Questions
Common questions about CeAs2, answered from cross-validated data.
What is CeAs2?
CeAs2 is a metastable, semimetallic cerium arsenide known for its extensive structural diversity.
What is CeAs2 used for?
What is the band gap of CeAs2?
Is CeAs2 a metal, semiconductor, or insulator?
Is CeAs2 thermodynamically stable?
What is the crystal structure of CeAs2?
How many polymorphs of CeAs2 are known?
What elements does CeAs2 contain?
Where does the data for CeAs2 come from?
How It Compares
As a member of the rare-earth arsenide family, CeAs2 stands out for its high structural complexity, with numerous reported phases demonstrating the sensitivity of its lattice to external conditions compared to more conventional, highly stable binary pnictides.
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 CeAs2 in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 85 source databases.
Explore the Platform →