NdAs2
NdAs2 is a semimetallic rare-earth pnictide compound that is considered likely to be synthesizable due to its favorable thermodynamic stability.
About NdAs2
NdAs2 is a binary pnictide characterized by its near-zero-gap electronic structure, placing it in the category of semimetallic materials. Its proximity to the thermodynamic hull suggests that it is a viable candidate for experimental synthesis and further characterization in solid-state chemistry research.
Given the significant number of reported structures across various databases, this compound is a subject of active interest for understanding rare-earth pnictide behavior. Its electronic properties make it a compelling candidate for studies involving charge carrier dynamics and potential topological features.
Key Properties
Cross-validated computational properties for NdAs2, 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 NdAs2. 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 NdAs2, 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. |
|---|---|---|---|---|---|
| P21/c (No. 14) | monoclinic | 0.06 | 0.0175 | -1.025 | — |
| P21/c (No. 14) | monoclinic | 0.00 | 0.0203 | -20.778 | 6.74 |
| — | — | 0.00 | 0.0836 | -0.926 | — |
| — | — | 0.00 | 0.1935 | -0.816 | — |
| — | — | 0.00 | 0.2062 | -0.803 | — |
| — | — | 0.00 | 0.2079 | -0.801 | — |
| — | — | 0.00 | 0.5680 | -0.441 | — |
| — | — | 0.00 | 1.6016 | 0.592 | — |
| P21/c (No. 14) | monoclinic | — | — | — | 6.97 |
| P-1 (No. 2) | triclinic | — | — | — | 6.73 |
| P4/mmm (No. 123) | tetragonal | — | — | — | 6.22 |
| P-1 (No. 2) | triclinic | — | — | — | 6.87 |
Applications
Where NdAs2 is used.
Frequently Asked Questions
Common questions about NdAs2, answered from cross-validated data.
What is NdAs2?
NdAs2 is a semimetallic rare-earth pnictide compound that is considered likely to be synthesizable due to its favorable thermodynamic stability.
What is NdAs2 used for?
What is the band gap of NdAs2?
Is NdAs2 a metal, semiconductor, or insulator?
Is NdAs2 thermodynamically stable?
What is the crystal structure of NdAs2?
How many polymorphs of NdAs2 are known?
What elements does NdAs2 contain?
Where does the data for NdAs2 come from?
How It Compares
As a rare-earth pnictide, NdAs2 functions as a representative example of the complex structural diversity found in lanthanide-arsenic systems, where the interplay between f-electron magnetism and semimetallic band structures defines its utility.
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)
- 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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