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Pu3Cu8Ni

Alexandria ALEX

Alex-ID: agm005999625 · Space group: R3m (#160)

Basic Information

Formula
Pu3Cu8Ni
Alex-ID
agm005999625
Elements
3
Sites
12
Space group
R3m (#160)
Crystal system
trigonal
Volume
187.91
ų
Cell a
5.1098
Å
Cell b
5.1098
Å
Cell c
8.8186
Å
α angle
73.16
°
β angle
73.16
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu3Cu8Ni
Pu
3.00 · 25.0%
Cu
8.00 · 66.7%
Ni
1.00 · 8.3%

Energy & Stability

Energy above hull
0.1063
eV/atom
Formation energy
0.0697
eV/atom
Corrected total energy
-81.2233
eV
Raw total energy
-81.2233
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
29.8708
Total magnetisation
17.1290
μB

Additional Information

Prototype ID

AB3C8_29_spg160

Decomposition

PuCu2 Cu PuNi2

Computed at

2023-09-12 00:46:27

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005999625).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005999625
data_agm005999625
_cell_length_a     5.10977
_cell_length_b     5.10977
_cell_length_c     8.81858
_cell_angle_alpha  73.15904
_cell_angle_beta   73.15903
_cell_angle_gamma  60.00000
_cell_volume       187.91415
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Pu1 Pu 0.62489 0.62489 0.12533 1.00000
  Pu2 Pu 0.00330 0.00330 0.99009 1.00000
  Pu3 Pu 0.49682 0.49682 0.50954 1.00000
  Cu1 Cu 0.56589 0.06343 0.80480 1.00000
  Cu2 Cu 0.06156 0.55424 0.32263 1.00000
  Cu3 Cu 0.56589 0.56589 0.80480 1.00000
  Cu4 Cu 0.06156 0.06156 0.32263 1.00000
  Cu5 Cu 0.81142 0.81142 0.56575 1.00000
  Cu6 Cu 0.31245 0.31245 0.06266 1.00000
  Cu7 Cu 0.06343 0.56589 0.80480 1.00000
  Cu8 Cu 0.55424 0.06156 0.32263 1.00000
  Ni1 Ni 0.12855 0.12855 0.61435 1.00000
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