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CePu2(US2)3

Alexandria ALEX

Alex-ID: agm028078428 · Space group: C2/m (#12)

Basic Information

Formula
CePu2(US2)3
Alex-ID
agm028078428
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
255.25
ų
Cell a
8.8428
Å
Cell b
8.8428
Å
Cell c
7.9560
Å
α angle
74.80
°
β angle
105.20
°
γ angle
154.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CePu2(US2)3
Ce
1.00 · 8.3%
Pu
2.00 · 16.7%
U
3.00 · 25.0%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0153
eV/atom
Formation energy
-1.9321
eV/atom
Corrected total energy
-116.4121
eV
Raw total energy
-112.4314
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0094
eV
DOS at Fermi level
28.4982
Total magnetisation
-18.7127
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

CePu3S4 PuU3S4 CeU4S5

Computed at

2025-02-03 07:44:39

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: agm028078428).

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 agm028078428
data_agm028078428
_cell_length_a     8.84281
_cell_length_b     8.84281
_cell_length_c     7.95595
_cell_angle_alpha  74.80154
_cell_angle_beta   105.19846
_cell_angle_gamma  154.78886
_cell_volume       255.25350
_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 0.50000 0.50000 0.50000 1.00000
  Pu1 Pu 0.83342 0.16658 0.16811 1.00000
  Pu2 Pu 0.16658 0.83342 0.83189 1.00000
  U1 U 0.50000 0.50000 0.00000 1.00000
  U2 U 0.83413 0.16587 0.66721 1.00000
  U3 U 0.16587 0.83413 0.33279 1.00000
  S1 S 0.33026 0.66974 0.41535 1.00000
  S2 S 0.66654 0.33346 0.08298 1.00000
  S3 S 0.66974 0.33026 0.58465 1.00000
  S4 S 0.00073 0.99927 0.75699 1.00000
  S5 S 0.99927 0.00073 0.24301 1.00000
  S6 S 0.33346 0.66654 0.91702 1.00000
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