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P6Pb5O11

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-676213 · Space group: P1 (#1)

Basic Information

Formula
P6Pb5O11
MP-ID
mp-676213
Elements
3
Sites
22
Density
4.9834
g/cm³
Volume
465.78
ų
Cell a
4.7229
Å
Cell b
7.4123
Å
Cell c
13.9405
Å
α Angle
100.80
°
β Angle
99.57
°
γ Angle
97.71
°
Space Group
P1
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
6.58 13.4263 100.0 (0,0,1)
12.34 7.1744 20.2 (0,1,0)
12.68 6.9807 61.9 (0,1,-1)
13.19 6.7132 16.7 (0,0,2)
15.20 5.8291 12.2 (0,1,1)
16.03 5.5293 4.9 (0,1,-2)
19.17 4.6298 4.2 (1,0,-1)
19.34 4.5889 11.6 (1,0,0)
19.84 4.4754 74.2 (0,0,3)
19.96 4.4488 15.6 (0,1,2)
21.02 4.2261 1.6 (0,1,-3)
21.13 4.2051 7.8 (1,-1,0)
21.20 4.1918 13.1 (1,0,-2)
21.66 4.1024 51.6 (1,0,1)
21.80 4.0767 68.5 (1,-1,-1)
22.50 3.9519 10.1 (1,-1,1)
23.88 3.7270 4.9 (1,1,-1)
24.27 3.6674 6.9 (0,2,-1)
24.36 3.6543 9.1 (1,-1,-2)
24.75 3.5972 41.8 (1,1,0)
24.82 3.5872 10.8 (0,2,0)
24.91 3.5745 5.7 (1,0,-3)
25.52 3.4904 34.0 (0,2,-2)
25.58 3.4827 4.7 (1,0,2)
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Energy Properties

Formation Energy/atom
-1.46422
eV/atom
Energy/atom
-6.25893
eV/atom
Energy above Hull
0.4354
eV/atom
Uncorrected Energy
-5.9154
eV/atom
Volume/atom
21.17
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
0.0001
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.500
Element Family
Metalloid-Nonmetal
Solute Fraction
0.500
Interstitial Fraction
0.273

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0377
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.6270
J/mol·K
Ω Parameter
0.3153
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
45.992%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.5952
smaller = more stable mixing
VEC
4.273
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-6.853
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9445
SS Former
0
Phase Tendency
IM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.309
Family
Interstitial Alloy
Matrix Element
O · 0.500

Related Tasks

Related computation task IDs (2)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-676213
Reference Citation

The crystal structure and related material properties of P6Pb5O11 were obtained from the Materials Project database (MP-ID: mp-676213, 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_P6Pb5O11
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.72291400
_cell_length_b   7.41232603
_cell_length_c   13.94051559
_cell_angle_alpha   100.79746369
_cell_angle_beta   99.57355961
_cell_angle_gamma   97.70597268
_symmetry_Int_Tables_number   1
_chemical_formula_structural   P6Pb5O11
_chemical_formula_sum   'P6 Pb5 O11'
_cell_volume   465.77996907
_cell_formula_units_Z   1
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  0.50849300  0.94881000  0.11136300  1.0
  P  P1  1  0.18467700  0.48927100  0.19375600  1.0
  P  P2  1  0.13012400  0.19963300  0.45278800  1.0
  P  P3  1  0.84666800  0.70560600  0.53615100  1.0
  P  P4  1  0.79674600  0.56879900  0.77178600  1.0
  P  P5  1  0.52706000  0.05676800  0.87187500  1.0
  Pb  Pb6  1  0.99775000  0.04947400  0.01486100  1.0
  Pb  Pb7  1  0.65938900  0.33114700  0.35306300  1.0
  Pb  Pb8  1  0.32897500  0.69958600  0.68665700  1.0
  Pb  Pb9  1  0.63635300  0.22028700  0.63062200  1.0
  Pb  Pb10  1  0.34718700  0.56366100  0.95526300  1.0
  O  O11  1  0.53416600  0.03446100  0.22284100  1.0
  O  O12  1  0.90516300  0.42389700  0.22640500  1.0
  O  O13  1  0.18700300  0.37703800  0.08774100  1.0
  O  O14  1  0.12185900  0.29219600  0.56350200  1.0
  O  O15  1  0.78885700  0.89431000  0.58192900  1.0
  O  O16  1  0.93789900  0.66816500  0.43649500  1.0
  O  O17  1  0.65352300  0.53759600  0.55625900  1.0
  O  O18  1  0.82108100  0.59521500  0.89035100  1.0
  O  O19  1  0.38852200  0.22318400  0.91372100  1.0
  O  O20  1  0.54372400  0.03785300  0.75969500  1.0
  O  O21  1  0.35475500  0.86899200  0.88288300  1.0
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