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Ce3Sm4PuS8

Alexandria ALEX

Alex-ID: agm077811142 · Space group: P1 (#1)

Basic Information

Formula
Ce3Sm4PuS8
Alex-ID
agm077811142
Elements
4
Sites
16
Space group
P1 (#1)
Crystal system
triclinic
Volume
363.61
ų
Cell a
6.9385
Å
Cell b
8.0085
Å
Cell c
8.0139
Å
α angle
60.04
°
β angle
73.14
°
γ angle
73.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3Sm4PuS8
Ce
3.00 · 18.8%
Sm
4.00 · 25.0%
Pu
1.00 · 6.3%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0027
eV/atom
Formation energy
-2.3437
eV/atom
Corrected total energy
-121.5464
eV
Raw total energy
-116.2387
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0054
eV
DOS at Fermi level
19.7889
Total magnetisation
-7.4983
μB

Additional Information

Prototype ID

AB3C4D8_158_spg1

Decomposition

Sm2PuS3 Ce3SmS4 CeSm4S5

Computed at

2025-01-10 08:54:51

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: agm077811142).

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 agm077811142
data_agm077811142
_cell_length_a     6.93847
_cell_length_b     8.00846
_cell_length_c     8.01386
_cell_angle_alpha  60.04210
_cell_angle_beta   73.14147
_cell_angle_gamma  73.21281
_cell_volume       363.61499
_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 0.50063 0.62401 0.87564 1.00000
  Ce2 Ce 0.00210 0.37535 0.12423 1.00000
  Ce3 Ce 0.50131 0.12526 0.87519 1.00000
  Sm1 Sm 0.99818 0.87496 0.62512 1.00000
  Sm2 Sm 0.50088 0.12535 0.37426 1.00000
  Sm3 Sm 0.00134 0.37556 0.62408 1.00000
  Sm4 Sm 0.99656 0.87455 0.12661 1.00000
  Pu1 Pu 0.49860 0.62497 0.37491 1.00000
  S1 S 0.74871 0.74875 0.00338 1.00000
  S2 S 0.25126 0.99601 0.25222 1.00000
  S3 S 0.24879 0.99991 0.75000 1.00000
  S4 S 0.75212 0.24931 0.00008 1.00000
  S5 S 0.25156 0.50270 0.74471 1.00000
  S6 S 0.25204 0.50127 0.25153 1.00000
  S7 S 0.74702 0.74892 0.49965 1.00000
  S8 S 0.74891 0.25313 0.49838 1.00000
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