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Cr6PbO18

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-694897 · Space group: C2/m (#12)

Basic Information

Formula
Cr6PbO18
MP-ID
mp-694897
Elements
3
Sites
25
Density
4.3908
g/cm³
Volume
305.26
ų
Cell a
6.4277
Å
Cell b
6.4277
Å
Cell c
8.2788
Å
α Angle
74.90
°
β Angle
74.90
°
γ Angle
70.31
°
Space Group
C2/m
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
Monoclinic C
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
11.28 7.8475 85.8 (0,0,1)
14.91 5.9416 100.0 (1,0,0)
16.92 5.2403 82.1 (1,0,1)
17.79 4.9852 33.7 (1,1,1)
17.81 4.9814 33.7 (1,1,0)
20.39 4.3555 56.6 (1,0,-1)
22.66 3.9238 26.5 (0,0,2)
23.99 3.7100 24.4 (1,1,2)
24.02 3.7054 24.3 (1,1,-1)
24.05 3.7010 24.3 (1,-1,0)
24.70 3.6042 34.6 (1,0,2)
26.63 3.3474 30.2 (1,-1,1)
28.32 3.1510 20.7 (2,1,1)
29.48 3.0300 20.4 (2,1,0)
29.57 3.0209 20.0 (1,0,-2)
30.07 2.9716 21.2 (2,0,1)
30.08 2.9708 21.1 (2,0,0)
31.63 2.8286 18.6 (2,1,2)
33.23 2.6963 9.9 (1,1,3)
33.26 2.6934 9.8 (1,1,-2)
33.28 2.6923 10.9 (1,-1,2)
34.12 2.6276 32.0 (2,2,1)
34.22 2.6202 63.0 (2,0,2)
34.24 2.6185 62.8 (2,0,-1)
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Energy Properties

Formation Energy/atom
-1.28337
eV/atom
Energy/atom
-7.31114
eV/atom
Energy above Hull
0.3764
eV/atom
Uncorrected Energy
-6.3367
eV/atom
Volume/atom
12.21
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
1.3851
μB
Mag. Ordering
FiM
Mag. Sites
12
Magnetization/Volume
0.004540
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.720
Element Family
Metalloid-Nonmetal
Solute Fraction
0.280
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.7078
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
5.8845
J/mol·K
Ω Parameter
2.8321
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
42.829%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.7664
smaller = more stable mixing
VEC
4.480
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
1.219
kJ/mol; negative = exothermic mixing
Entropy Norm
0.6443
SS Former
0
Phase Tendency
IM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.484
Family
O-rich Multi-Component
Matrix Element
O · 0.720

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-694897
Reference Citation

The crystal structure and related material properties of Cr6PbO18 were obtained from the Materials Project database (MP-ID: mp-694897, 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_Cr6PbO18
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.42765890
_cell_length_b   6.42765890
_cell_length_c   8.27882417
_cell_angle_alpha   74.90263163
_cell_angle_beta   74.90263163
_cell_angle_gamma   70.31021814
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cr6PbO18
_chemical_formula_sum   'Cr6 Pb1 O18'
_cell_volume   305.26095820
_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
  Cr  Cr0  1  0.83000500  0.34194000  0.15602400  1.0
  Cr  Cr1  1  0.50000000  0.00000000  0.50000000  1.0
  Cr  Cr2  1  0.16999500  0.65806000  0.84397600  1.0
  Cr  Cr3  1  0.34194000  0.83000500  0.15602400  1.0
  Cr  Cr4  1  0.00000000  0.50000000  0.50000000  1.0
  Cr  Cr5  1  0.65806000  0.16999500  0.84397600  1.0
  Pb  Pb6  1  0.00000000  0.00000000  0.50000000  1.0
  O  O7  1  0.74938500  0.25061500  0.00000000  1.0
  O  O8  1  0.40908600  0.91899900  0.33682300  1.0
  O  O9  1  0.08100100  0.59091400  0.66317700  1.0
  O  O10  1  0.50000000  0.00000000  0.00000000  1.0
  O  O11  1  0.16267100  0.67145500  0.33669000  1.0
  O  O12  1  0.83732900  0.32854500  0.66331000  1.0
  O  O13  1  0.08193800  0.08193800  0.17214600  1.0
  O  O14  1  0.75413600  0.75413600  0.50009100  1.0
  O  O15  1  0.41661300  0.41661300  0.83326000  1.0
  O  O16  1  0.25061500  0.74938500  0.00000000  1.0
  O  O17  1  0.91899900  0.40908600  0.33682300  1.0
  O  O18  1  0.00000000  0.50000000  0.00000000  1.0
  O  O19  1  0.67145500  0.16267100  0.33669000  1.0
  O  O20  1  0.59091400  0.08100100  0.66317700  1.0
  O  O21  1  0.32854500  0.83732900  0.66331000  1.0
  O  O22  1  0.58338700  0.58338700  0.16674000  1.0
  O  O23  1  0.24586400  0.24586400  0.49990900  1.0
  O  O24  1  0.91806200  0.91806200  0.82785400  1.0
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