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P2PbO8

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1179986 · Space group: P-1 (#2)

Basic Information

Formula
P2PbO8
MP-ID
mp-1179986
Elements
3
Sites
22
Density
4.1797
g/cm³
Volume
315.56
ų
Cell a
5.4545
Å
Cell b
8.1485
Å
Cell c
8.6248
Å
α Angle
104.76
°
β Angle
107.99
°
γ Angle
109.36
°
Space Group
P-1
Point Group
-1
Crystal System
Triclinic
Bravais Lattice
Triclinic P
Stability
No
Packing Fraction
0.5240

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
11.76 7.5255 9.8 (0,0,1)
12.55 7.0526 3.6 (0,1,0)
13.36 6.6278 100.0 (0,1,-1)
17.60 5.0401 8.5 (1,0,-1)
19.11 4.6433 27.9 (1,0,0)
19.29 4.6014 31.1 (1,-1,-1)
20.40 4.3536 47.4 (0,1,1)
21.91 4.0576 11.2 (0,1,-2)
22.95 3.8754 82.6 (1,-1,1)
23.14 3.8443 48.7 (1,0,-2)
23.21 3.8325 16.3 (0,2,-1)
23.65 3.7628 6.9 (0,0,2)
23.83 3.7343 7.7 (1,1,-1)
23.93 3.7184 14.3 (1,-2,0)
25.26 3.5263 58.1 (0,2,0)
25.92 3.4368 11.1 (1,-2,1)
25.98 3.4297 27.3 (1,1,-2)
26.55 3.3575 1.5 (1,0,1)
26.82 3.3236 20.9 (1,-1,-2)
26.90 3.3139 1.3 (0,2,-2)
27.30 3.2665 7.6 (1,1,0)
27.54 3.2392 1.4 (1,-2,-1)
32.18 2.7818 3.1 (1,-1,2)
32.44 2.7600 18.5 (1,0,-3)
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Energy Properties

Formation Energy/atom
-1.53040
eV/atom
Energy/atom
-6.45106
eV/atom
Energy above Hull
0.5045
eV/atom
Uncorrected Energy
-6.3340
eV/atom
Volume/atom
14.34
ų
c/a Ratio
-

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
2.0006
μB
Mag. Ordering
FM
Mag. Sites
2
Magnetization/Volume
0.006340
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.727
Element Family
Metalloid-Nonmetal
Solute Fraction
0.273
Interstitial Fraction
0.182

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.7595
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
6.3149
J/mol·K
Ω Parameter
0.5257
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
44.885%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.5370
smaller = more stable mixing
VEC
4.182
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-1.827
kJ/mol; negative = exothermic mixing
Entropy Norm
0.6914
SS Former
0
Phase Tendency
IM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.464
Family
Interstitial Alloy
Matrix Element
O · 0.727

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1179986
Reference Citation

The crystal structure and related material properties of P2PbO8 were obtained from the Materials Project database (MP-ID: mp-1179986, database version v2026.04.13).

Literature Citation

Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_P2PbO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.45444600
_cell_length_b   8.14848419
_cell_length_c   8.62484344
_cell_angle_alpha   104.75863310
_cell_angle_beta   107.98924907
_cell_angle_gamma   109.36016138
_symmetry_Int_Tables_number   1
_chemical_formula_structural   P2PbO8
_chemical_formula_sum   'P4 Pb2 O16'
_cell_volume   315.56281427
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  P  P0  1  0.85265300  0.21334300  0.92516400  1.0
  P  P1  1  0.14734700  0.78665700  0.07483600  1.0
  P  P2  1  0.85759800  0.74646300  0.53185300  1.0
  P  P3  1  0.14240200  0.25353700  0.46814700  1.0
  Pb  Pb4  1  0.47166600  0.71370200  0.79240000  1.0
  Pb  Pb5  1  0.52833400  0.28629800  0.20760000  1.0
  O  O6  1  0.18620000  0.32620300  0.02943400  1.0
  O  O7  1  0.81380000  0.67379700  0.97056600  1.0
  O  O8  1  0.77469100  0.23647100  0.74628600  1.0
  O  O9  1  0.22530900  0.76352900  0.25371400  1.0
  O  O10  1  0.76276300  0.00944300  0.91087200  1.0
  O  O11  1  0.23723700  0.99055700  0.08912800  1.0
  O  O12  1  0.70458100  0.31199800  0.01686100  1.0
  O  O13  1  0.29541900  0.68800200  0.98313900  1.0
  O  O14  1  0.59250500  0.69436300  0.56976300  1.0
  O  O15  1  0.40749500  0.30563700  0.43023700  1.0
  O  O16  1  0.80489100  0.59598400  0.35970500  1.0
  O  O17  1  0.19510900  0.40401600  0.64029500  1.0
  O  O18  1  0.86478700  0.94235200  0.50060300  1.0
  O  O19  1  0.13521300  0.05764800  0.49939700  1.0
  O  O20  1  0.14486500  0.81014900  0.68654000  1.0
  O  O21  1  0.85513500  0.18985100  0.31346000  1.0
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