C2H5N4O3PZn
C2H5N4O3PZn is a metastable, insulating transition-metal phosphate that serves as an example of complex coordination chemistry within inorganic materials science.
About C2H5N4O3PZn
C2H5N4O3PZn is a complex transition-metal phosphate characterized by its wide-gap insulating electronic nature. As a metastable phase, it represents a specialized structural arrangement within the broader family of metal-phosphorus-oxygen compounds, reflecting the intricate coordination chemistry possible when integrating organic components with zinc centers.
This material is of interest to researchers investigating the structural diversity of phosphate-based frameworks. Its existence highlights the potential for creating complex, non-equilibrium architectures that could serve as precursors or templates in synthetic inorganic chemistry and materials design.
Key Properties
Cross-validated computational properties for C2H5N4O3PZn, 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 C2H5N4O3PZn. 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 C2H5N4O3PZn, 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 | 4.64 | 0.0280 | -6.604 | 2.02 |
| C2/c (No. 15) | monoclinic | 4.54 | 0.0347 | -6.598 | 2.01 |
| C2/c (No. 15) | — | — | — | — | — |
| No. 0 | unknown | — | — | — | 0.53 |
| No. 0 | unknown | — | — | — | 0.26 |
Applications
Where C2H5N4O3PZn is used.
Frequently Asked Questions
Common questions about C2H5N4O3PZn, answered from cross-validated data.
What is C2H5N4O3PZn?
C2H5N4O3PZn is a metastable, insulating transition-metal phosphate that serves as an example of complex coordination chemistry within inorganic materials science.
What is C2H5N4O3PZn used for?
What is the band gap of C2H5N4O3PZn?
Is C2H5N4O3PZn a metal, semiconductor, or insulator?
Is C2H5N4O3PZn thermodynamically stable?
What is the crystal structure of C2H5N4O3PZn?
What is the density of C2H5N4O3PZn?
How many polymorphs of C2H5N4O3PZn are known?
What elements does C2H5N4O3PZn contain?
Where does the data for C2H5N4O3PZn come from?
How It Compares
Within the transition-metal phosphates class.
Unlike the well-known battery cathode materials in its class such as LiFePO4, LiMnPO4, or LiCoPO4, which are primarily studied for their electrochemical stability and ion-transport properties, C2H5N4O3PZn is a metastable compound. While siblings like TiP2O7 or LiCrP2O7 are often explored for their robust structural frameworks, this zinc-based phosphate occupies a more niche space, emphasizing structural complexity over the high-capacity energy storage applications typical of its transition-metal phosphate peers.
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).
- nomad — Data from NOMAD. Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
Analyze C2H5N4O3PZn in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 53 integrated data sources.
Explore the Platform →