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Ce4PuNi2

Alexandria ALEX

Alex-ID: agm005996644 · Space group: C2/m (#12)

Basic Information

Formula
Ce4PuNi2
Alex-ID
agm005996644
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
152.84
ų
Cell a
3.9081
Å
Cell b
6.0501
Å
Cell c
7.4864
Å
α angle
115.53
°
β angle
105.20
°
γ angle
89.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce4PuNi2
Ce
4.00 · 57.1%
Pu
1.00 · 14.3%
Ni
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1783
eV/atom
Formation energy
-0.0616
eV/atom
Corrected total energy
-50.0665
eV
Raw total energy
-50.0665
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
13.9124
Total magnetisation
3.8781
μB

Additional Information

Prototype ID

AB2C4_22_spg12

Decomposition

Ce6Pu Pu CeNi

Computed at

2023-10-14 01:07:14

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: agm005996644).

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 agm005996644
data_agm005996644
_cell_length_a     3.90806
_cell_length_b     6.05006
_cell_length_c     7.48641
_cell_angle_alpha  115.53091
_cell_angle_beta   105.20324
_cell_angle_gamma  89.96722
_cell_volume       152.84369
_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 0.09239 0.47472 0.18371 1.00000
  Ce2 Ce 0.90761 0.52528 0.81629 1.00000
  Ce3 Ce 0.36861 0.97681 0.73672 1.00000
  Ce4 Ce 0.63139 0.02319 0.26328 1.00000
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.25575 0.34850 0.51290 1.00000
  Ni2 Ni 0.74425 0.65150 0.48710 1.00000
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