NdSe2
NdSe2 is a thermodynamically stable, metallic neodymium selenide compound.
About NdSe2
NdSe2 is a metallic neodymium selenide that occupies a stable position on the thermodynamic convex hull. Its electronic character suggests significant potential for applications requiring conductive chalcogenide frameworks, supported by its presence across multiple structural databases.
As a material characterized by its structural diversity, NdSe2 serves as an important subject for studying rare-earth selenide systems. Its inherent stability makes it a reliable candidate for further investigation into electronic and magnetic behaviors in the solid state.
Key Properties
Cross-validated computational properties for NdSe2, aggregated across 5 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 NdSe2. 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 NdSe2, 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 | 0.02 | 0.0000 | -1.717 | — |
| — | — | 0.00 | 0.0000 | -1.635 | — |
| P21/c (No. 14) | monoclinic | 0.00 | 0.0005 | -21.234 | 6.65 |
| P4/nmm (No. 129) | tetragonal | 0.00 | 0.0132 | -1.704 | — |
| — | — | 0.00 | 0.0164 | -1.618 | — |
| P4/nmm (No. 129) | tetragonal | 0.00 | 0.0297 | -21.205 | 6.76 |
| C2/m (No. 12) | monoclinic | 0.00 | 0.3306 | -1.386 | — |
| — | — | 0.00 | 0.8103 | -0.824 | — |
| — | — | 0.00 | 1.3139 | -0.321 | — |
| P21/c (No. 14) | monoclinic | — | — | — | 6.62 |
| P1 (No. 1) | triclinic | — | — | — | 4.88 |
| C2 (No. 5) | monoclinic | — | — | — | 4.99 |
Applications
Where NdSe2 is used.
Frequently Asked Questions
Common questions about NdSe2, answered from cross-validated data.
What is NdSe2?
NdSe2 is a thermodynamically stable, metallic neodymium selenide compound.
What is NdSe2 used for?
What is the band gap of NdSe2?
Is NdSe2 a metal, semiconductor, or insulator?
Is NdSe2 thermodynamically stable?
What is the crystal structure of NdSe2?
How many polymorphs of NdSe2 are known?
What elements does NdSe2 contain?
Where does the data for NdSe2 come from?
How It Compares
As a standalone representative of the neodymium selenide system, NdSe2 serves as a foundational reference point for understanding the structural and electronic trends within rare-earth chalcogenides.
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.
- alexandria — Data from Alexandria. Cite: Schmidt et al., npj Comput. Mater. 10, 200 (2024). (CC-BY-4.0)
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