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Ce(PuGe)5

Alexandria ALEX

Alex-ID: agm003672571 · Space group: C2/m (#12)

Basic Information

Formula
Ce(PuGe)5
Alex-ID
agm003672571
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
264.08
ų
Cell a
5.5706
Å
Cell b
8.3536
Å
Cell c
6.0415
Å
α angle
94.62
°
β angle
90.00
°
γ angle
109.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce(PuGe)5
Ce
1.00 · 9.1%
Pu
5.00 · 45.5%
Ge
5.00 · 45.5%

Energy & Stability

Energy above hull
0.2374
eV/atom
Formation energy
-0.2532
eV/atom
Corrected total energy
-103.4659
eV
Raw total energy
-103.4659
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
34.7475
Total magnetisation
7.1686
μB

Additional Information

Prototype ID

AB5C5_32_spg12

Decomposition

PuGe Pu5Ge3 CeGe

Computed at

2022-04-09 17:30:43.369005

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: agm003672571).

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 agm003672571
data_agm003672571
_cell_length_a     5.57061
_cell_length_b     8.35356
_cell_length_c     6.04149
_cell_angle_alpha  94.62357
_cell_angle_beta   90.00000
_cell_angle_gamma  109.47691
_cell_volume       264.07888
_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 0.64035 0.28071 0.43581 1.00000
  Pu2 Pu 0.68149 0.36298 0.95545 1.00000
  Pu3 Pu 0.00000 0.00000 0.50000 1.00000
  Pu4 Pu 0.31851 0.63702 0.04455 1.00000
  Pu5 Pu 0.35965 0.71929 0.56419 1.00000
  Ge1 Ge 0.82824 0.65648 0.28496 1.00000
  Ge2 Ge 0.83223 0.66446 0.72099 1.00000
  Ge3 Ge 0.50000 0.00000 0.00000 1.00000
  Ge4 Ge 0.16777 0.33554 0.27901 1.00000
  Ge5 Ge 0.17176 0.34352 0.71504 1.00000
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