H2N4O18P2Pb4
This compound is a complex inorganic salt containing lead, phosphorus, nitrogen, and oxygen. It is primarily studied in the context of specialized chemical research and materials science investigations regarding lead-based phosphate structures.
HNOPPb
Overview
Key Properties
Cross-validated computational properties for H2N4O18P2Pb4, 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.
3.34 eV
Range across DFT structures
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.
0.165 eV/atom
Best (lowest) across sources
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.
Above hull
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
3
3 databases, 1 space group
Crystallography
Reported Structures
Lowest-energy structures reported for H2N4O18P2Pb4, 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. |
|---|---|---|---|---|---|
| Pmn21 (No. 31) | orthorhombic | 3.34 | 0.1648 | -6.577 | 4.68 |
| Pmn21 (No. 31) | — | — | — | — | — |
| — | — | — | — | — | 1.59 |
Uses
Applications
Where H2N4O18P2Pb4 is used.
Materials science researchInorganic chemical synthesis
Reference
Frequently Asked Questions
Common questions about H2N4O18P2Pb4, answered from cross-validated data.
What is H2N4O18P2Pb4?
This compound is a complex inorganic salt containing lead, phosphorus, nitrogen, and oxygen. It is primarily studied in the context of specialized chemical research and materials science investigations regarding lead-based phosphate structures.
What is H2N4O18P2Pb4 used for?
H2N4O18P2Pb4 is used in materials science research and inorganic chemical synthesis.
What is the band gap of H2N4O18P2Pb4?
H2N4O18P2Pb4 has a DFT-computed band gap of 3.34 eV across 3 reported structures.
Is H2N4O18P2Pb4 a metal, semiconductor, or insulator?
With a wide band gap up to 3.34 eV it is an insulator / wide-band-gap material.
Is H2N4O18P2Pb4 thermodynamically stable?
H2N4O18P2Pb4 has a lowest energy above hull of 0.165 eV/atom (above hull).
What is the crystal structure of H2N4O18P2Pb4?
The lowest-energy reported polymorph of H2N4O18P2Pb4 is orthorhombic symmetry, space group Pmn21 (No. 31).
What is the density of H2N4O18P2Pb4?
The computed density of the ground-state structure of H2N4O18P2Pb4 is 4.68 g/cm³.
How many polymorphs of H2N4O18P2Pb4 are known?
3 structures of H2N4O18P2Pb4 are reported across 3 databases, spanning 1 distinct space group.
What elements does H2N4O18P2Pb4 contain?
H2N4O18P2Pb4 contains H, N, O, P, and Pb (5 elements).
Where does the data for H2N4O18P2Pb4 come from?
H2N4O18P2Pb4 data is cross-referenced from materials_project, aflow, omat24.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- aflow — Data from AFLOW. Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
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