Basic Information
Formula
CeCuPb
MP-ID
mp-1096897
Elements
3
Sites
6
Density
9.3351
g/cm³
Volume
146.17
ų
Cell a
4.6615
Å
Cell b
4.6615
Å
Cell c
7.7673
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3mc
Point Group
6mm
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
Yes
Packing Fraction
0.7405
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 |
|---|---|---|---|
| 22.90 | 3.8837 | 9.3 | (0,0,0,2) |
| 24.86 | 3.5821 | 66.6 | (1,0,-1,1) |
| 31.98 | 2.7988 | 100.0 | (1,0,-1,2) |
| 31.98 | 2.7988 | 50.0 | (1,-1,0,2) |
| 38.63 | 2.3308 | 37.4 | (1,1,-2,0) |
| 38.63 | 2.3308 | 74.8 | (2,-1,-1,0) |
| 41.43 | 2.1794 | 38.5 | (1,0,-1,3) |
| 45.38 | 1.9985 | 9.8 | (2,-1,-1,2) |
| 46.48 | 1.9536 | 13.4 | (2,0,-2,1) |
| 46.78 | 1.9418 | 12.9 | (0,0,0,4) |
| 50.99 | 1.7910 | 40.6 | (2,0,-2,2) |
| 52.28 | 1.7499 | 1.3 | (1,0,-1,4) |
| 57.93 | 1.5919 | 14.5 | (2,0,-2,3) |
| 61.98 | 1.4972 | 11.9 | (3,-1,-2,1) |
| 62.23 | 1.4919 | 33.5 | (2,-1,-1,4) |
| 64.25 | 1.4498 | 15.9 | (1,0,-1,5) |
| 65.75 | 1.4202 | 12.6 | (2,1,-3,2) |
| 65.75 | 1.4202 | 25.2 | (3,-1,-2,2) |
| 69.90 | 1.3457 | 19.6 | (3,0,-3,0) |
| 71.81 | 1.3145 | 10.4 | (3,-1,-2,3) |
| 71.81 | 1.3145 | 5.2 | (3,-2,-1,3) |
| 74.65 | 1.2715 | 1.6 | (3,0,-3,2) |
| 77.42 | 1.2327 | 7.1 | (1,0,-1,6) |
| 77.54 | 1.2311 | 9.4 | (2,0,-2,5) |
Energy Properties
Formation Energy/atom
-0.29569
eV/atom
Energy/atom
-4.87862
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-33.0536
eV/atom
Volume/atom
24.36
ų
c/a Ratio
1.6663
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
2.0474
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.014010
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ce · 0.333
Element Family
Lanthanide
Solute Fraction
0.667
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0986
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.1339
J/mol·K
Ω Parameter
0.4383
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
15.277%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.5008
smaller = more stable mixing
VEC
6.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-21.024
kJ/mol; negative = exothermic mixing
Entropy Norm
1.0000
SS Former
0
Phase Tendency
AM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1096897
Reference Citation
The crystal structure and related material properties of CeCuPb were obtained from the Materials Project database (MP-ID: mp-1096897, 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_CeCuPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.66151208
_cell_length_b 4.66151208
_cell_length_c 7.76732412
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999690
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeCuPb
_chemical_formula_sum 'Ce2 Cu2 Pb2'
_cell_volume 146.16914333
_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
Ce Ce0 1 0.00000000 -0.00000000 0.00952932 1.0
Ce Ce1 1 0.00000000 -0.00000000 0.50959265 1.0
Cu Cu2 1 0.66666700 0.33333300 0.32846649 1.0
Cu Cu3 1 0.33333300 0.66666700 0.82748878 1.0
Pb Pb4 1 0.66666700 0.33333300 0.74367170 1.0
Pb Pb5 1 0.33333300 0.66666700 0.24385105 1.0
