NaCuPO4
NaCuPO4 is a semimetallic transition-metal phosphate that exhibits structural stability suitable for potential synthesis and advanced material investigation.
About NaCuPO4
NaCuPO4 is a transition-metal phosphate characterized by its near-zero-gap electronic structure, placing it in the semimetallic regime. Its composition of sodium, copper, phosphorus, and oxygen suggests a complex structural framework that is of significant interest for fundamental materials research.
Due to its near-hull thermodynamic stability, this compound is considered a promising candidate for experimental synthesis. The existence of multiple reported structures across databases highlights its structural flexibility and the potential for tuning its properties for specific functional roles in energy storage or electronic devices.
Key Properties
Cross-validated computational properties for NaCuPO4, 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 NaCuPO4, 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. |
|---|---|---|---|---|---|
| P212121 (No. 19) | orthorhombic | 0.00 | 0.0186 | -6.537 | 3.46 |
| P21/c (No. 14) | monoclinic | 0.10 | 0.0273 | -6.528 | 3.76 |
| P212121 (No. 19) | — | — | — | — | — |
| P21/c (No. 14) | Monoclinic | — | — | — | 3.76 |
| P212121 (No. 19) | Orthorhombic | — | — | — | 3.46 |
| P21/c (No. 14) | Monoclinic | — | — | — | 3.86 |
| P21/c (No. 14) | Monoclinic | — | — | — | 4.02 |
| P212121 (No. 19) | Orthorhombic | — | — | — | 3.54 |
| P212121 (No. 19) | Orthorhombic | — | — | — | 3.69 |
Applications
Where NaCuPO4 is used.
Frequently Asked Questions
Common questions about NaCuPO4, answered from cross-validated data.
What is NaCuPO4?
NaCuPO4 is a semimetallic transition-metal phosphate that exhibits structural stability suitable for potential synthesis and advanced material investigation.
What is NaCuPO4 used for?
What is the band gap of NaCuPO4?
Is NaCuPO4 a metal, semiconductor, or insulator?
Is NaCuPO4 thermodynamically stable?
What is the crystal structure of NaCuPO4?
What is the density of NaCuPO4?
How many polymorphs of NaCuPO4 are known?
What elements does NaCuPO4 contain?
Where does the data for NaCuPO4 come from?
How It Compares
Within the transition-metal phosphates class.
Within the diverse family of transition-metal phosphates, NaCuPO4 occupies a distinct niche compared to well-known battery cathode materials like LiFePO4 or LiMnPO4. While its siblings are typically studied for their insulating or semiconducting properties in lithium-ion systems, the semimetallic nature of NaCuPO4 offers a different electronic profile that differentiates it from the more conventional olivine-structured phosphates.
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).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
- mpaloe — Data from mpaloe.
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