PHPbO4
PHPbO4 is a stable, wide-gap insulating compound containing lead, phosphorus, hydrogen, and oxygen.
About PHPbO4
PHPbO4 is a complex inorganic compound composed of hydrogen, phosphorus, lead, and oxygen. As a thermodynamically stable material situated on the convex hull, it exhibits robust structural integrity that makes it a subject of interest for fundamental materials research.
Characterized by a wide-gap insulating electronic profile, this compound serves as a dielectric candidate. Its structural diversity, evidenced by multiple reported configurations across databases, highlights its versatility in solid-state chemistry.
Key Properties
Cross-validated computational properties for PHPbO4, 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 PHPbO4. 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 PHPbO4, 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. |
|---|---|---|---|---|---|
| Pc (No. 7) | monoclinic | 3.86 | 0.0000 | -6.793 | 5.45 |
| Pc (No. 7) | monoclinic | 3.57 | 0.0000 | -1.861 | — |
| — | — | 3.45 | 0.0000 | -2.052 | — |
| P2/c (No. 13) | monoclinic | 3.92 | 0.0006 | -6.793 | 5.42 |
| P2/c (No. 13) | monoclinic | 3.49 | 0.0044 | -1.857 | — |
| P2/c (No. 13) | monoclinic | — | — | — | 5.84 |
| P2/c (No. 13) | monoclinic | — | — | — | 5.54 |
| P2/c (No. 13) | monoclinic | — | — | — | 5.64 |
| P2/c (No. 13) | monoclinic | — | — | — | 5.42 |
| P2/c (No. 13) | monoclinic | — | — | — | 5.89 |
| P2/c (No. 13) | monoclinic | — | — | — | 5.75 |
Frequently Asked Questions
Common questions about PHPbO4, answered from cross-validated data.
What is PHPbO4?
PHPbO4 is a stable, wide-gap insulating compound containing lead, phosphorus, hydrogen, and oxygen.
What is the band gap of PHPbO4?
Is PHPbO4 a metal, semiconductor, or insulator?
Is PHPbO4 thermodynamically stable?
What is the crystal structure of PHPbO4?
What is the density of PHPbO4?
How many polymorphs of PHPbO4 are known?
What elements does PHPbO4 contain?
Where does the data for PHPbO4 come from?
How It Compares
As a unique inorganic phase, PHPbO4 represents a distinct structural arrangement within lead-based phosphate systems. Its position on the convex hull ensures it remains a stable reference point for understanding the interplay between heavy metal cations and phosphate polyanions in insulating materials.
Data sources & attribution
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- oqmd — Data from the OQMD (oqmd.org). Cite: Saal et al., JOM 65, 1501 (2013); Kirklin et al., npj Comp. Mater. 1, 15010 (2015). (CC-BY-4.0)
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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