PuCu2
Traditional Materials TRAMP-ID: mp-1025032 · Space group: Imma (#74)
Basic Information
Formula
PuCu2
MP-ID
mp-1025032
Elements
2
Sites
6
Density
11.5323
g/cm³
Volume
106.87
ų
Cell a
5.4252
Å
Cell b
5.4252
Å
Cell c
5.4252
Å
α Angle
132.72
°
β Angle
104.46
°
γ Angle
94.12
°
Space Group
Imma
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oI
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 |
|---|---|---|---|
| 17.95 | 4.9419 | 2.6 | (1,0,0) |
| 23.73 | 3.7497 | 42.1 | (0,1,0) |
| 24.08 | 3.6957 | 14.4 | (1,1,-1) |
| 26.83 | 3.3229 | 11.5 | (1,-1,1) |
| 34.59 | 2.5935 | 46.5 | (1,1,0) |
| 36.12 | 2.4869 | 100.0 | (1,0,1) |
| 36.36 | 2.4710 | 36.8 | (2,0,0) |
| 38.99 | 2.3102 | 17.7 | (2,1,-1) |
| 41.51 | 2.1756 | 30.9 | (1,-1,-1) |
| 42.15 | 2.1440 | 33.4 | (1,2,-1) |
| 42.61 | 2.1220 | 12.7 | (2,-1,1) |
| 48.56 | 1.8748 | 4.8 | (0,2,0) |
| 50.12 | 1.8202 | 4.7 | (0,0,2) |
| 55.29 | 1.6614 | 6.1 | (2,-2,2) |
| 55.79 | 1.6477 | 12.7 | (2,2,-1) |
| 55.81 | 1.6473 | 7.2 | (3,0,0) |
| 56.35 | 1.6329 | 21.0 | (1,1,1) |
| 57.03 | 1.6150 | 3.3 | (3,1,-1) |
| 58.25 | 1.5838 | 11.4 | (1,2,0) |
| 60.99 | 1.5191 | 8.4 | (1,0,2) |
| 61.00 | 1.5190 | 13.8 | (2,-1,2) |
| 61.16 | 1.5154 | 5.0 | (3,-1,1) |
| 64.58 | 1.4430 | 9.5 | (3,2,-2) |
| 65.59 | 1.4232 | 3.0 | (1,-2,-1) |
Energy Properties
Formation Energy/atom
0.13956
eV/atom
Energy/atom
-7.50589
eV/atom
Energy above Hull
0.1396
eV/atom
Uncorrected Energy
-7.5059
eV/atom
Volume/atom
17.81
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
11.5564
μB
Mag. Ordering
FM
Mag. Sites
2
Magnetization/Volume
0.108140
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Cu · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.695
Family
Cu-based Alloy
Matrix Element
Cu · 0.667
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1025032
Reference Citation
The crystal structure and related material properties of PuCu2 were obtained from the Materials Project database (MP-ID: mp-1025032, 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
Loading 3D structure…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# generated using pymatgen
data_PuCu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.42521404
_cell_length_b 5.42521404
_cell_length_c 5.42521404
_cell_angle_alpha 132.71724235
_cell_angle_beta 104.46120118
_cell_angle_gamma 94.12282840
_symmetry_Int_Tables_number 1
_chemical_formula_structural PuCu2
_chemical_formula_sum 'Pu2 Cu4'
_cell_volume 106.86749480
_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
Pu Pu0 1 0.79868000 0.54868000 0.25000000 1.0
Pu Pu1 1 0.20132000 0.45132000 0.75000000 1.0
Cu Cu2 1 0.22127700 0.16332200 0.05795500 1.0
Cu Cu3 1 0.77872300 0.83667800 0.94204500 1.0
Cu Cu4 1 0.60536800 0.16332200 0.44204500 1.0
Cu Cu5 1 0.39463200 0.83667800 0.55795500 1.0
