Basic Information
Formula
Ce5NiPb3
MP-ID
mp-640447
Elements
3
Sites
18
Density
8.9389
g/cm³
Volume
513.04
ų
Cell a
9.6061
Å
Cell b
9.6061
Å
Cell c
6.4198
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/mcm
Point Group
6/mmm
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 |
|---|---|---|---|
| 21.36 | 4.1596 | 1.9 | (2,0,-2,0) |
| 23.13 | 3.8458 | 12.1 | (2,-1,-1,1) |
| 27.79 | 3.2099 | 17.7 | (0,0,0,2) |
| 28.38 | 3.1443 | 14.7 | (3,-1,-2,0) |
| 29.83 | 2.9947 | 2.5 | (1,0,-1,2) |
| 31.69 | 2.8238 | 100.0 | (3,-1,-2,1) |
| 32.28 | 2.7730 | 47.8 | (3,0,-3,0) |
| 33.58 | 2.6688 | 74.7 | (2,-1,-1,2) |
| 35.32 | 2.5412 | 7.4 | (2,0,-2,2) |
| 39.04 | 2.3073 | 1.5 | (4,-3,-1,0) |
| 39.04 | 2.3073 | 3.0 | (4,-1,-3,0) |
| 40.09 | 2.2493 | 8.1 | (4,-2,-2,1) |
| 40.09 | 2.2493 | 4.0 | (2,2,-4,1) |
| 40.15 | 2.2462 | 2.2 | (3,-1,-2,2) |
| 41.59 | 2.1713 | 21.7 | (4,-1,-3,1) |
| 43.51 | 2.0798 | 1.1 | (4,0,-4,0) |
| 46.46 | 1.9547 | 2.1 | (2,-1,-1,3) |
| 47.27 | 1.9229 | 16.7 | (4,-2,-2,2) |
| 47.65 | 1.9085 | 1.1 | (5,-2,-3,0) |
| 49.85 | 1.8294 | 6.4 | (5,-2,-3,1) |
| 50.26 | 1.8154 | 4.6 | (5,-1,-4,0) |
| 50.26 | 1.8154 | 2.3 | (4,1,-5,0) |
| 51.67 | 1.7691 | 25.7 | (3,-1,-2,3) |
| 52.42 | 1.7454 | 4.2 | (4,0,-4,2) |
Energy Properties
Formation Energy/atom
-0.37932
eV/atom
Energy/atom
-5.55741
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-5.5574
eV/atom
Volume/atom
28.50
ų
c/a Ratio
0.6683
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
11.6729
μB
Mag. Ordering
FiM
Mag. Sites
12
Magnetization/Volume
0.022750
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ce · 0.556
Element Family
N/A
Solute Fraction
0.444
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.563
Family
Ce-rich Multi-Component
Matrix Element
Ce · 0.556
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-640447
Reference Citation
The crystal structure and related material properties of Ce5NiPb3 were obtained from the Materials Project database (MP-ID: mp-640447, 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_Ce5NiPb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.60609449
_cell_length_b 9.60609449
_cell_length_c 6.41984500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000337
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce5NiPb3
_chemical_formula_sum 'Ce10 Ni2 Pb6'
_cell_volume 513.03721340
_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 0.23853000 0.23853000 0.75000000 1.0
Ce Ce1 1 0.76147000 0.76147000 0.25000000 1.0
Ce Ce2 1 0.23853000 0.00000000 0.25000000 1.0
Ce Ce3 1 0.76147000 0.00000000 0.75000000 1.0
Ce Ce4 1 0.33333300 0.66666700 0.50000000 1.0
Ce Ce5 1 0.66666700 0.33333300 0.50000000 1.0
Ce Ce6 1 0.00000000 0.23853000 0.25000000 1.0
Ce Ce7 1 0.00000000 0.76147000 0.75000000 1.0
Ce Ce8 1 0.33333300 0.66666700 0.00000000 1.0
Ce Ce9 1 0.66666700 0.33333300 0.00000000 1.0
Ni Ni10 1 0.00000000 0.00000000 0.00000000 1.0
Ni Ni11 1 0.00000000 0.00000000 0.50000000 1.0
Pb Pb12 1 0.39544000 0.39544000 0.25000000 1.0
Pb Pb13 1 0.60456000 0.60456000 0.75000000 1.0
Pb Pb14 1 0.00000000 0.39544000 0.75000000 1.0
Pb Pb15 1 0.60456000 0.00000000 0.25000000 1.0
Pb Pb16 1 0.39544000 0.00000000 0.75000000 1.0
Pb Pb17 1 0.00000000 0.60456000 0.25000000 1.0
