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CePu6

Alexandria ALEX

Alex-ID: agm005406701 · Space group: Im-3m (#229)

Basic Information

Formula
CePu6
Alex-ID
agm005406701
Elements
2
Sites
7
Space group
Im-3m (#229)
Crystal system
cubic
Volume
150.34
ų
Cell a
5.8019
Å
Cell b
5.8019
Å
Cell c
5.8019
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CePu6
Ce
1.00 · 14.3%
Pu
6.00 · 85.7%

Energy & Stability

Energy above hull
0.1722
eV/atom
Formation energy
0.1648
eV/atom
Corrected total energy
-90.7720
eV
Raw total energy
-90.7720
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
21.3952
Total magnetisation
0.7922
μB

Additional Information

Prototype ID

AB6_105_spg229

Decomposition

Ce6Pu Pu

Computed at

2022-12-15 16:13:14.794030

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: agm005406701).

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 agm005406701
data_agm005406701
_cell_length_a     5.80189
_cell_length_b     5.80189
_cell_length_c     5.80189
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       150.34381
_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 0.00000 0.00000 0.00000 1.00000
  Pu1 Pu 0.25000 0.75000 0.50000 1.00000
  Pu2 Pu 0.50000 0.75000 0.25000 1.00000
  Pu3 Pu 0.25000 0.50000 0.75000 1.00000
  Pu4 Pu 0.75000 0.25000 0.50000 1.00000
  Pu5 Pu 0.50000 0.25000 0.75000 1.00000
  Pu6 Pu 0.75000 0.50000 0.25000 1.00000
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