CoPbO3
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-770488 · Space group: Pbam (#55)
Basic Information
Formula
CoPbO3
MP-ID
mp-770488
Elements
3
Sites
40
Density
9.4029
g/cm³
Volume
443.80
ų
Cell a
5.3676
Å
Cell b
7.6467
Å
Cell c
10.8126
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pbam
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oP
Stability
No
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 23.27 | 3.8234 | 16.1 | (0,2,0) |
| 23.35 | 3.8091 | 28.7 | (1,0,2) |
| 33.14 | 2.7032 | 22.8 | (0,0,4) |
| 33.20 | 2.6985 | 100.0 | (1,2,2) |
| 33.39 | 2.6838 | 23.6 | (2,0,0) |
| 39.13 | 2.3023 | 2.2 | (1,1,4) |
| 40.89 | 2.2072 | 13.7 | (0,2,4) |
| 41.09 | 2.1967 | 14.5 | (2,2,0) |
| 47.57 | 1.9117 | 12.3 | (0,4,0) |
| 47.75 | 1.9046 | 25.2 | (2,0,4) |
| 53.64 | 1.7086 | 7.4 | (1,4,2) |
| 53.65 | 1.7084 | 4.1 | (1,0,6) |
| 53.77 | 1.7048 | 6.4 | (2,2,4) |
| 53.98 | 1.6986 | 3.1 | (3,0,2) |
| 59.20 | 1.5608 | 10.6 | (0,4,4) |
| 59.24 | 1.5598 | 20.7 | (1,2,6) |
| 59.35 | 1.5571 | 10.8 | (2,4,0) |
| 59.55 | 1.5523 | 17.7 | (3,2,2) |
| 69.55 | 1.3516 | 3.5 | (0,0,8) |
| 69.69 | 1.3492 | 13.8 | (2,4,4) |
| 70.13 | 1.3419 | 3.6 | (4,0,0) |
| 74.44 | 1.2745 | 1.2 | (0,6,0) |
| 74.45 | 1.2743 | 1.1 | (0,2,8) |
| 74.49 | 1.2739 | 3.4 | (1,4,6) |
Energy Properties
Formation Energy/atom
-1.17745
eV/atom
Energy/atom
-6.31544
eV/atom
Energy above Hull
0.1522
eV/atom
Uncorrected Energy
-5.5756
eV/atom
Volume/atom
11.10
ų
c/a Ratio
2.0144
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
2.8472
μB
Mag. Ordering
FM
Mag. Sites
8
Magnetization/Volume
0.006420
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.600
Element Family
Metalloid-Nonmetal
Solute Fraction
0.400
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9503
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.9005
J/mol·K
Ω Parameter
1.0809
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
48.792%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.6693
smaller = more stable mixing
VEC
5.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
3.703
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8650
SS Former
0
Phase Tendency
IM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.473
Family
O-rich Multi-Component
Matrix Element
O · 0.600
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-770488
Reference Citation
The crystal structure and related material properties of CoPbO3 were obtained from the Materials Project database (MP-ID: mp-770488, 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
3D Crystal Structure Rendering
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Raw CIF Data
# generated using pymatgen
data_CoPbO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.36763500
_cell_length_b 7.64672600
_cell_length_c 10.81261500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CoPbO3
_chemical_formula_sum 'Co8 Pb8 O24'
_cell_volume 443.80198900
_cell_formula_units_Z 8
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
Co Co0 1 0.25889400 0.24997200 0.12498900 1.0
Co Co1 1 0.25889400 0.75002800 0.12498900 1.0
Co Co2 1 0.24110600 0.75002800 0.62498900 1.0
Co Co3 1 0.24110600 0.24997200 0.62498900 1.0
Co Co4 1 0.75889400 0.75002800 0.37501100 1.0
Co Co5 1 0.75889400 0.24997200 0.37501100 1.0
Co Co6 1 0.74110600 0.75002800 0.87501100 1.0
Co Co7 1 0.74110600 0.24997200 0.87501100 1.0
Pb Pb8 1 0.25089300 0.00000000 0.38114900 1.0
Pb Pb9 1 0.27480900 0.50000000 0.36839700 1.0
Pb Pb10 1 0.22519100 0.50000000 0.86839700 1.0
Pb Pb11 1 0.24910700 0.00000000 0.88114900 1.0
Pb Pb12 1 0.75089300 0.00000000 0.11885100 1.0
Pb Pb13 1 0.77480900 0.50000000 0.13160300 1.0
Pb Pb14 1 0.74910700 0.00000000 0.61885100 1.0
Pb Pb15 1 0.72519100 0.50000000 0.63160300 1.0
O O16 1 0.00000000 0.20020900 0.00000000 1.0
O O17 1 0.00000000 0.79979100 0.00000000 1.0
O O18 1 0.00000000 0.19536300 0.50000000 1.0
O O19 1 0.00000000 0.80463700 0.50000000 1.0
O O20 1 0.01840600 0.30151000 0.25558100 1.0
O O21 1 0.01840600 0.69849000 0.25558100 1.0
O O22 1 0.23648700 0.00000000 0.66856400 1.0
O O23 1 0.25558100 0.50000000 0.58176900 1.0
O O24 1 0.24441900 0.50000000 0.08176900 1.0
O O25 1 0.26351300 0.00000000 0.16856400 1.0
O O26 1 0.48159400 0.30151000 0.75558100 1.0
O O27 1 0.48159400 0.69849000 0.75558100 1.0
O O28 1 0.50000000 0.19536300 0.00000000 1.0
O O29 1 0.50000000 0.80463700 0.00000000 1.0
O O30 1 0.50000000 0.20020900 0.50000000 1.0
O O31 1 0.50000000 0.79979100 0.50000000 1.0
O O32 1 0.51840600 0.69849000 0.24441900 1.0
O O33 1 0.51840600 0.30151000 0.24441900 1.0
O O34 1 0.75558100 0.50000000 0.91823100 1.0
O O35 1 0.73648700 0.00000000 0.83143600 1.0
O O36 1 0.74441900 0.50000000 0.41823100 1.0
O O37 1 0.76351300 0.00000000 0.33143600 1.0
O O38 1 0.98159400 0.69849000 0.74441900 1.0
O O39 1 0.98159400 0.30151000 0.74441900 1.0
