Nd4O4Se3
Nd4O4Se3 is a thermodynamically stable semiconducting oxyselenide containing neodymium, oxygen, and selenium.
About Nd4O4Se3
Nd4O4Se3 is a complex oxyselenide compound that exhibits semiconducting electronic behavior. As a thermodynamically stable phase located on the convex hull, it represents a robust crystalline arrangement of neodymium, oxygen, and selenium atoms.
This material is of significant interest for researchers investigating the intersection of rare-earth chemistry and chalcogenide physics. Its stable structural configuration makes it a compelling subject for studies aimed at tailoring electronic properties for specialized solid-state applications.
Key Properties
Cross-validated computational properties for Nd4O4Se3, 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.
Reported Structures
Lowest-energy structures reported for Nd4O4Se3, 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. |
|---|---|---|---|---|---|
| Amm2 (No. 38) | orthorhombic | 1.32 | 0.0000 | -7.622 | 6.62 |
| — | — | — | — | — | 5.75 |
| Amm2 (No. 38) | — | — | — | — | — |
Applications
Where Nd4O4Se3 is used.
Frequently Asked Questions
Common questions about Nd4O4Se3, answered from cross-validated data.
What is Nd4O4Se3?
Nd4O4Se3 is a thermodynamically stable semiconducting oxyselenide containing neodymium, oxygen, and selenium.
What is Nd4O4Se3 used for?
What is the band gap of Nd4O4Se3?
Is Nd4O4Se3 a metal, semiconductor, or insulator?
Is Nd4O4Se3 thermodynamically stable?
What is the crystal structure of Nd4O4Se3?
What is the density of Nd4O4Se3?
How many polymorphs of Nd4O4Se3 are known?
What elements does Nd4O4Se3 contain?
Where does the data for Nd4O4Se3 come from?
How It Compares
As a distinct oxyselenide, Nd4O4Se3 occupies a unique niche in materials science, serving as a stable representative of rare-earth-based chalcogenide systems that are frequently explored for their tunable electronic and optical characteristics.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
- aflow — Data from AFLOW. Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012).
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