Nd2O2P2Zn2
Nd2O2P2Zn2 is a stable, semiconducting transition-metal phosphate containing neodymium and zinc.
About Nd2O2P2Zn2
Nd2O2P2Zn2 is a complex transition-metal phosphate that exhibits semiconducting electronic behavior. As a thermodynamically stable phase residing on the convex hull, it represents a robust crystalline arrangement within the broader family of phosphate-based materials.
Its unique composition of neodymium, zinc, oxygen, and phosphorus makes it a subject of interest for researchers investigating specialized electronic and magnetic properties. The compound is characterized by its structural stability, which is supported by multiple reported entries across major materials databases.
Key Properties
Cross-validated computational properties for Nd2O2P2Zn2, 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 Nd2O2P2Zn2, 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. |
|---|---|---|---|---|---|
| R-3m (No. 166) | trigonal | 1.23 | 0.0000 | -6.094 | 5.90 |
| — | — | — | — | — | 5.90 |
| R-3m (No. 166) | — | — | — | — | — |
Applications
Where Nd2O2P2Zn2 is used.
Frequently Asked Questions
Common questions about Nd2O2P2Zn2, answered from cross-validated data.
What is Nd2O2P2Zn2?
Nd2O2P2Zn2 is a stable, semiconducting transition-metal phosphate containing neodymium and zinc.
What is Nd2O2P2Zn2 used for?
What is the band gap of Nd2O2P2Zn2?
Is Nd2O2P2Zn2 a metal, semiconductor, or insulator?
Is Nd2O2P2Zn2 thermodynamically stable?
What is the crystal structure of Nd2O2P2Zn2?
What is the density of Nd2O2P2Zn2?
How many polymorphs of Nd2O2P2Zn2 are known?
What elements does Nd2O2P2Zn2 contain?
Where does the data for Nd2O2P2Zn2 come from?
How It Compares
Within the transition-metal phosphates class.
Unlike the well-known olivine-structured battery materials such as LiFePO4, LiMnPO4, and LiCoPO4, which are primarily optimized for ion-storage applications, Nd2O2P2Zn2 occupies a distinct structural niche within the transition-metal phosphate class. While siblings like TiP2O7 and LiCrP2O7 are often studied for their thermal and electrochemical stability in energy storage, Nd2O2P2Zn2 is defined by its specific rare-earth and transition-metal coordination, offering a different electronic landscape compared to the more common lithium-based phosphate frameworks.
Related Compounds
Other Transition-Metal Phosphates in the database.
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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