PrAs2
PrAs2 is a semimetallic praseodymium arsenide compound that is theoretically stable and of interest for its electronic properties.
About PrAs2
PrAs2 is a binary intermetallic compound composed of praseodymium and arsenic. It exhibits a semimetallic electronic character, placing it in a unique regime where its conduction properties are highly sensitive to structural configuration.
Due to its position near the thermodynamic stability hull, this compound is considered a viable candidate for experimental synthesis. Its existence across multiple structural databases highlights its significance as a subject for ongoing investigation into rare-earth pnictide behavior.
Key Properties
Cross-validated computational properties for PrAs2, 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 PrAs2. 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 PrAs2, 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 | 0.15 | 0.0105 | -1.025 | — |
| P21/c (No. 14) | monoclinic | 0.07 | 0.0107 | -1.024 | — |
| P21/c (No. 14) | monoclinic | 0.00 | 0.0126 | -20.767 | 6.53 |
| — | — | 0.00 | 0.1798 | -0.822 | — |
| — | — | 0.00 | 0.2113 | -0.790 | — |
| — | — | 0.00 | 0.5420 | -0.459 | — |
| — | — | 0.00 | 1.5930 | 0.592 | — |
| P1 (No. 1) | triclinic | — | — | — | 7.47 |
| Cm (No. 8) | monoclinic | — | — | — | 6.61 |
| C2/m (No. 12) | monoclinic | — | — | — | 6.34 |
Applications
Where PrAs2 is used.
Frequently Asked Questions
Common questions about PrAs2, answered from cross-validated data.
What is PrAs2?
PrAs2 is a semimetallic praseodymium arsenide compound that is theoretically stable and of interest for its electronic properties.
What is PrAs2 used for?
What is the band gap of PrAs2?
Is PrAs2 a metal, semiconductor, or insulator?
Is PrAs2 thermodynamically stable?
What is the crystal structure of PrAs2?
How many polymorphs of PrAs2 are known?
What elements does PrAs2 contain?
Where does the data for PrAs2 come from?
How It Compares
As a member of the rare-earth pnictide family, PrAs2 serves as a critical reference point for understanding the electronic evolution of arsenides. It occupies a distinct space in materials research where its near-zero-gap nature allows it to bridge the gap between traditional metallic conductors and narrow-gap semiconductors.
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.
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