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Cs4Ce3PuS8

Alexandria ALEX

Alex-ID: agm004729232 · Space group: R-3m (#166)

Basic Information

Formula
Cs4Ce3PuS8
Alex-ID
agm004729232
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
500.80
ų
Cell a
8.4691
Å
Cell b
12.6704
Å
Cell c
8.4817
Å
α angle
132.01
°
β angle
119.95
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs4Ce3PuS8
Cs
4.00 · 25.0%
Ce
3.00 · 18.8%
Pu
1.00 · 6.3%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1498
eV/atom
Formation energy
-1.8857
eV/atom
Corrected total energy
-98.7504
eV
Raw total energy
-93.4427
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
27.6491
Total magnetisation
2.6668
μB

Additional Information

Prototype ID

AB3C4D8_65_spg12

Decomposition

CsCeS2 CsPuS2

Computed at

2023-02-12 09:49:26.036984

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: agm004729232).

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 agm004729232
data_agm004729232
_cell_length_a     8.46908
_cell_length_b     12.67044
_cell_length_c     8.48169
_cell_angle_alpha  132.01378
_cell_angle_beta   119.95082
_cell_angle_gamma  90.00000
_cell_volume       500.80120
_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
  Cs1 Cs 0.50000 0.00000 0.00000 1.00000
  Cs2 Cs 0.50000 0.00000 0.50000 1.00000
  Cs3 Cs 0.00000 0.00000 0.00000 1.00000
  Cs4 Cs 0.00000 0.00000 0.50000 1.00000
  Ce1 Ce 0.50000 0.50000 0.00000 1.00000
  Ce2 Ce 0.50000 0.50000 0.50000 1.00000
  Ce3 Ce 0.00000 0.50000 0.50000 1.00000
  Pu1 Pu 0.00000 0.50000 0.00000 1.00000
  S1 S 0.95784 0.68190 0.40601 1.00000
  S2 S 0.45733 0.68607 0.91466 1.00000
  S3 S 0.04284 0.31862 0.08568 1.00000
  S4 S 0.44817 0.68190 0.40601 1.00000
  S5 S 0.55183 0.31810 0.59399 1.00000
  S6 S 0.95716 0.68138 0.91432 1.00000
  S7 S 0.54267 0.31393 0.08534 1.00000
  S8 S 0.04216 0.31810 0.59399 1.00000
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