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Ce5PuTh

Alexandria ALEX

Alex-ID: agm005807323 · Space group: C2/c (#15)

Basic Information

Formula
Ce5PuTh
Alex-ID
agm005807323
Elements
3
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
383.51
ų
Cell a
7.3473
Å
Cell b
7.3473
Å
Cell c
8.8347
Å
α angle
62.63
°
β angle
83.51
°
γ angle
108.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce5PuTh
Ce
10.00 · 71.4%
Pu
2.00 · 14.3%
Th
2.00 · 14.3%

Energy & Stability

Energy above hull
0.2697
eV/atom
Formation energy
0.2296
eV/atom
Corrected total energy
-99.6332
eV
Raw total energy
-99.6332
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
38.3456
Total magnetisation
11.3266
μB

Additional Information

Prototype ID

ABC5_830_spg15

Decomposition

Ce6Pu Pu CeTh3

Computed at

2023-07-14 01:16:24.215174

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: agm005807323).

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 agm005807323
data_agm005807323
_cell_length_a     7.34729
_cell_length_b     7.34730
_cell_length_c     8.83472
_cell_angle_alpha  62.63030
_cell_angle_beta   83.50789
_cell_angle_gamma  108.13411
_cell_volume       383.51110
_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 0.85830 0.53797 0.30596 1.00000
  Ce2 Ce 0.11605 0.26710 0.48946 1.00000
  Ce3 Ce 0.65607 0.83573 0.80596 1.00000
  Ce4 Ce 0.87903 0.12903 0.25000 1.00000
  Ce5 Ce 0.25656 0.60552 0.01053 1.00000
  Ce6 Ce 0.74344 0.39448 0.98947 1.00000
  Ce7 Ce 0.12097 0.87097 0.75000 1.00000
  Ce8 Ce 0.34393 0.16427 0.19404 1.00000
  Ce9 Ce 0.88395 0.73290 0.51054 1.00000
  Ce10 Ce 0.14170 0.46203 0.69404 1.00000
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
  Pu2 Pu 0.50000 0.00000 0.50000 1.00000
  Th1 Th 0.49068 0.74069 0.25000 1.00000
  Th2 Th 0.50932 0.25931 0.75000 1.00000
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