AsNdSe
AsNdSe is a stable, semiconducting ternary compound containing arsenic, neodymium, and selenium.
About AsNdSe
AsNdSe is a ternary semiconducting compound composed of arsenic, neodymium, and selenium. Its position on the convex hull indicates that it is a thermodynamically stable phase, making it a reliable candidate for systematic study in solid-state chemistry.
As a semiconducting material, it holds interest for researchers investigating the interplay between rare-earth elements and pnictogen-chalcogenide frameworks. Its structural diversity, evidenced by multiple reported configurations, suggests a complex landscape for potential electronic or optoelectronic applications.
Key Properties
Cross-validated computational properties for AsNdSe, 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 AsNdSe. 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 AsNdSe, 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. |
|---|---|---|---|---|---|
| Cmce (No. 64) | orthorhombic | 0.78 | 0.0000 | -21.169 | 6.75 |
| Cmce (No. 64) | orthorhombic | 0.03 | 0.0000 | -5.914 | 6.71 |
| No. 0 | unknown | — | — | — | 1.72 |
| — | — | — | — | — | — |
Applications
Where AsNdSe is used.
Frequently Asked Questions
Common questions about AsNdSe, answered from cross-validated data.
What is AsNdSe?
AsNdSe is a stable, semiconducting ternary compound containing arsenic, neodymium, and selenium.
What is AsNdSe used for?
What is the band gap of AsNdSe?
Is AsNdSe a metal, semiconductor, or insulator?
Is AsNdSe thermodynamically stable?
What is the crystal structure of AsNdSe?
What is the density of AsNdSe?
How many polymorphs of AsNdSe are known?
What elements does AsNdSe contain?
Where does the data for AsNdSe come from?
How It Compares
As a unique ternary phase, AsNdSe serves as a foundational example of how rare-earth elements integrate into pnictogen-chalcogenide systems. Without direct structural siblings in this specific class, it stands as a distinct reference point for understanding the stability and electronic behavior of similar rare-earth-based chalcogenides.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
- alexandria — Data from alexandria.
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