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CePu3Ni8

Alexandria ALEX

Alex-ID: agm005986002 · Space group: R3m (#160)

Basic Information

Formula
CePu3Ni8
Alex-ID
agm005986002
Elements
3
Sites
12
Space group
R3m (#160)
Crystal system
trigonal
Volume
181.96
ų
Cell a
5.0447
Å
Cell b
5.0447
Å
Cell c
8.7548
Å
α angle
73.26
°
β angle
73.26
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CePu3Ni8
Ce
1.00 · 8.3%
Pu
3.00 · 25.0%
Ni
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.3135
eV/atom
Corrected total energy
-98.9628
eV
Raw total energy
-98.9628
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
31.4697
Total magnetisation
16.2912
μB

Additional Information

Prototype ID

AB3C8_29_spg160

Decomposition

CePu3Ni8

Computed at

2023-09-08 14:48:00.517809

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: agm005986002).

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 agm005986002
data_agm005986002
_cell_length_a     5.04474
_cell_length_b     5.04474
_cell_length_c     8.75484
_cell_angle_alpha  73.25508
_cell_angle_beta   73.25507
_cell_angle_gamma  60.00001
_cell_volume       181.96420
_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
  Ce1 Ce 0.87556 0.87556 0.37332 1.00000
  Pu1 Pu 0.37456 0.37456 0.87633 1.00000
  Pu2 Pu 0.00138 0.00138 0.99586 1.00000
  Pu3 Pu 0.49856 0.49856 0.50431 1.00000
  Ni1 Ni 0.93792 0.43767 0.18675 1.00000
  Ni2 Ni 0.43704 0.93747 0.68802 1.00000
  Ni3 Ni 0.43767 0.43767 0.18675 1.00000
  Ni4 Ni 0.93747 0.93747 0.68802 1.00000
  Ni5 Ni 0.18725 0.18725 0.43826 1.00000
  Ni6 Ni 0.68746 0.68746 0.93762 1.00000
  Ni7 Ni 0.43767 0.93792 0.18675 1.00000
  Ni8 Ni 0.93747 0.43704 0.68802 1.00000
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