Basic Information
Formula
CePbAu
MP-ID
mp-1018661
Elements
3
Sites
6
Density
11.4129
g/cm³
Volume
158.38
ų
Cell a
4.9460
Å
Cell b
4.9460
Å
Cell c
7.4759
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/mmc
Point Group
6/mmm
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
No
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 |
|---|---|---|---|
| 20.74 | 4.2834 | 4.3 | (1,0,-1,0) |
| 23.80 | 3.7380 | 20.0 | (0,0,0,2) |
| 31.77 | 2.8164 | 100.0 | (1,0,-1,2) |
| 36.33 | 2.4730 | 88.9 | (2,-1,-1,0) |
| 43.90 | 2.0625 | 25.3 | (2,-1,-1,2) |
| 48.72 | 1.8690 | 13.0 | (0,0,0,4) |
| 49.02 | 1.8583 | 30.2 | (2,0,-2,2) |
| 62.27 | 1.4911 | 12.6 | (1,1,-2,4) |
| 62.27 | 1.4911 | 25.2 | (2,-1,-1,4) |
| 62.52 | 1.4856 | 19.5 | (3,-1,-2,2) |
| 62.52 | 1.4856 | 9.8 | (3,-2,-1,2) |
| 65.36 | 1.4278 | 10.9 | (3,0,-3,0) |
| 65.36 | 1.4278 | 5.5 | (3,-3,0,0) |
| 70.62 | 1.3338 | 4.3 | (3,0,-3,2) |
| 70.62 | 1.3338 | 2.2 | (3,-3,0,2) |
| 77.14 | 1.2365 | 3.5 | (2,2,-4,0) |
| 77.14 | 1.2365 | 6.9 | (4,-2,-2,0) |
| 80.24 | 1.1964 | 7.3 | (1,0,-1,6) |
| 82.10 | 1.1739 | 1.5 | (2,2,-4,2) |
| 82.10 | 1.1739 | 3.0 | (4,-2,-2,2) |
| 85.60 | 1.1346 | 10.9 | (3,0,-3,4) |
| 85.60 | 1.1346 | 5.5 | (3,-3,0,4) |
| 85.83 | 1.1322 | 4.2 | (3,1,-4,2) |
| 85.83 | 1.1322 | 4.2 | (4,-1,-3,2) |
Energy Properties
Formation Energy/atom
-0.49706
eV/atom
Energy/atom
-4.80489
eV/atom
Energy above Hull
0.0319
eV/atom
Uncorrected Energy
-4.8049
eV/atom
Volume/atom
26.40
ų
c/a Ratio
1.5115
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
2.2726
μB
Mag. Ordering
FM
Mag. Sites
2
Magnetization/Volume
0.014350
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ce · 0.333
Element Family
N/A
Solute Fraction
0.667
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.408
Family
Ce-rich Multi-Component
Matrix Element
Ce · 0.333
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1018661
Reference Citation
The crystal structure and related material properties of CePbAu were obtained from the Materials Project database (MP-ID: mp-1018661, 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_CePbAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.94602722
_cell_length_b 4.94602722
_cell_length_c 7.47591300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998962
_symmetry_Int_Tables_number 1
_chemical_formula_structural CePbAu
_chemical_formula_sum 'Ce2 Pb2 Au2'
_cell_volume 158.38276511
_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 0.50000000 1.0
Ce Ce1 1 0.00000000 0.00000000 0.00000000 1.0
Pb Pb2 1 0.33333300 0.66666700 0.75000000 1.0
Pb Pb3 1 0.66666700 0.33333300 0.25000000 1.0
Au Au4 1 0.33333300 0.66666700 0.25000000 1.0
Au Au5 1 0.66666700 0.33333300 0.75000000 1.0
