CePu3
Traditional Materials TRAMP-ID: mp-1184000 · Space group: P6_3/mmc (#194)
Basic Information
Formula
CePu3
MP-ID
mp-1184000
Elements
2
Sites
8
Density
14.0786
g/cm³
Volume
205.73
ų
Cell a
6.7717
Å
Cell b
6.7331
Å
Cell c
5.2124
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.04
°
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 |
|---|---|---|---|
| 15.11 | 5.8620 | 2.4 | (1,0,0) |
| 15.15 | 5.8489 | 2.4 | (1,-1,0) |
| 15.20 | 5.8286 | 2.4 | (0,1,0) |
| 22.83 | 3.8952 | 2.9 | (1,0,1) |
| 22.85 | 3.8914 | 2.9 | (1,-1,1) |
| 22.89 | 3.8854 | 2.9 | (0,1,1) |
| 26.32 | 3.3858 | 1.7 | (2,-1,0) |
| 26.42 | 3.3740 | 1.7 | (1,1,0) |
| 26.48 | 3.3665 | 1.7 | (1,-2,0) |
| 30.50 | 2.9310 | 24.0 | (2,0,0) |
| 30.57 | 2.9244 | 23.8 | (2,-2,0) |
| 30.68 | 2.9143 | 23.8 | (0,2,0) |
| 34.41 | 2.6062 | 70.5 | (0,0,2) |
| 35.13 | 2.5548 | 100.0 | (2,0,1) |
| 35.19 | 2.5504 | 99.6 | (2,-2,1) |
| 35.28 | 2.5437 | 98.6 | (0,2,1) |
| 46.64 | 1.9476 | 15.3 | (2,0,2) |
| 46.68 | 1.9457 | 15.2 | (2,-2,2) |
| 46.76 | 1.9427 | 15.3 | (0,2,2) |
| 54.18 | 1.6929 | 19.8 | (4,-2,0) |
| 54.38 | 1.6870 | 19.6 | (2,2,0) |
| 54.52 | 1.6833 | 19.4 | (2,-4,0) |
| 62.10 | 1.4946 | 19.9 | (2,0,3) |
| 62.14 | 1.4937 | 19.9 | (2,-2,3) |
Energy Properties
Formation Energy/atom
0.20026
eV/atom
Energy/atom
-72.27716
eV/atom
Energy above Hull
0.2003
eV/atom
Uncorrected Energy
-11.9839
eV/atom
Volume/atom
25.72
ų
c/a Ratio
0.7697
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
33.8122
μB
Mag. Ordering
FM
Mag. Sites
8
Magnetization/Volume
0.164350
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Pu · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.588
Family
Binary Alloy
Matrix Element
Pu · 0.750
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1184000
Reference Citation
The crystal structure and related material properties of CePu3 were obtained from the Materials Project database (MP-ID: mp-1184000, 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_CePu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.77168361
_cell_length_b 6.73310120
_cell_length_c 5.21237200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.04167452
_symmetry_Int_Tables_number 1
_chemical_formula_structural CePu3
_chemical_formula_sum 'Ce2 Pu6'
_cell_volume 205.72890023
_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 0.33357500 0.66696000 0.75000100 1.0
Ce Ce1 1 0.66664700 0.33318600 0.25000000 1.0
Pu Pu2 1 0.16406800 0.32804700 0.25000000 1.0
Pu Pu3 1 0.67167700 0.83578400 0.25000000 1.0
Pu Pu4 1 0.16412500 0.83577400 0.25000000 1.0
Pu Pu5 1 0.83595800 0.67206000 0.75000100 1.0
Pu Pu6 1 0.32818400 0.16413400 0.75000100 1.0
Pu Pu7 1 0.83576500 0.16405400 0.75000100 1.0
