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PPbO4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1102025 · Space group: P2/c (#13)

Basic Information

Formula
PPbO4
MP-ID
mp-1102025
Elements
3
Sites
12
Density
5.9718
g/cm³
Volume
168.05
ų
Cell a
6.8780
Å
Cell b
4.5155
Å
Cell c
5.4109
Å
α Angle
89.96
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P2/c
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
Monoclinic 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
12.87 6.8780 24.5 (1,0,0)
19.66 4.5155 45.0 (0,1,0)
20.89 4.2526 71.5 (1,0,1)
23.57 3.7747 7.0 (1,1,0)
25.91 3.4390 45.6 (2,0,0)
28.83 3.0966 86.0 (1,1,1)
28.85 3.0950 100.0 (1,1,-1)
30.81 2.9024 8.6 (2,0,1)
32.73 2.7359 26.3 (2,1,0)
33.11 2.7054 24.7 (0,0,2)
35.66 2.5177 4.1 (1,0,2)
36.81 2.4419 20.9 (2,1,1)
36.82 2.4411 3.1 (2,1,-1)
38.79 2.3215 11.8 (0,1,2)
38.82 2.3201 15.1 (0,1,-2)
39.30 2.2927 6.1 (3,0,0)
39.93 2.2577 12.5 (0,2,0)
41.06 2.1984 3.8 (1,1,-2)
42.52 2.1263 24.5 (2,0,2)
42.84 2.1110 13.0 (3,0,1)
44.31 2.0443 10.0 (3,1,0)
45.48 1.9946 20.0 (1,2,1)
45.50 1.9937 13.9 (1,2,-1)
47.24 1.9241 13.6 (2,1,2)
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Energy Properties

Formation Energy/atom
-2.10036
eV/atom
Energy/atom
-6.92036
eV/atom
Energy above Hull
0.1155
eV/atom
Uncorrected Energy
-6.4624
eV/atom
Volume/atom
14.00
ų
c/a Ratio
-

Electronic Properties

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

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.4606
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.002740
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.667
Element Family
Metalloid-Nonmetal
Solute Fraction
0.333
Interstitial Fraction
0.167

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.8676
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.2129
J/mol·K
Ω Parameter
0.4451
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
49.350%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.5577
smaller = more stable mixing
VEC
4.167
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-3.071
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7897
SS Former
0
Phase Tendency
IM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.549
Family
Interstitial Alloy
Matrix Element
O · 0.667

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1102025
Reference Citation

The crystal structure and related material properties of PPbO4 were obtained from the Materials Project database (MP-ID: mp-1102025, 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_PPbO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.87794700
_cell_length_b   4.51546200
_cell_length_c   5.41084524
_cell_angle_alpha   89.96120167
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PPbO4
_chemical_formula_sum   'P2 Pb2 O8'
_cell_volume   168.04516819
_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  0.71809400  0.50000000  0.75000000  1.0
  P  P1  1  0.28190600  0.50000000  0.25000000  1.0
  Pb  Pb2  1  0.28966000  0.00000000  0.75000000  1.0
  Pb  Pb3  1  0.71034000  0.00000000  0.25000000  1.0
  O  O4  1  0.58806600  0.73099700  0.61018100  1.0
  O  O5  1  0.58806600  0.26900300  0.88981900  1.0
  O  O6  1  0.41193400  0.26900300  0.38981900  1.0
  O  O7  1  0.41193400  0.73099700  0.11018100  1.0
  O  O8  1  0.84836600  0.33193900  0.56225800  1.0
  O  O9  1  0.84836600  0.66806100  0.93774200  1.0
  O  O10  1  0.15163400  0.66806100  0.43774200  1.0
  O  O11  1  0.15163400  0.33193900  0.06225800  1.0
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