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Ce4Sm3YS8

Alexandria ALEX

Alex-ID: agm004718652 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Ce4Sm3YS8
Alex-ID
agm004718652
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
363.86
ų
Cell a
8.0026
Å
Cell b
8.0242
Å
Cell c
8.0032
Å
α angle
119.92
°
β angle
120.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce4Sm3YS8
Ce
4.00 · 25.0%
Sm
3.00 · 18.8%
Y
1.00 · 6.3%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0049
eV/atom
Formation energy
-2.3679
eV/atom
Corrected total energy
-115.2754
eV
Raw total energy
-109.9677
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
22.3602
Total magnetisation
2.8995
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

CeY2S3 CeSm4S5 Ce3SmS4

Computed at

2023-02-05 19:14:26.177037

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: agm004718652).

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 agm004718652
data_agm004718652
_cell_length_a     8.00258
_cell_length_b     8.02417
_cell_length_c     8.00322
_cell_angle_alpha  119.91886
_cell_angle_beta   119.99737
_cell_angle_gamma  90.00000
_cell_volume       363.85531
_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 0.00000 0.00000 1.00000
  Ce2 Ce 0.50000 0.00000 0.50000 1.00000
  Ce3 Ce 0.00000 0.00000 0.00000 1.00000
  Ce4 Ce 0.00000 0.00000 0.50000 1.00000
  Sm1 Sm 0.50000 0.50000 0.00000 1.00000
  Sm2 Sm 0.50000 0.50000 0.50000 1.00000
  Sm3 Sm 0.00000 0.50000 0.50000 1.00000
  Y1 Y 0.00000 0.50000 0.00000 1.00000
  S1 S 0.24632 0.74497 0.99866 1.00000
  S2 S 0.24632 0.74497 0.49263 1.00000
  S3 S 0.25070 0.25211 0.50141 1.00000
  S4 S 0.75234 0.74497 0.99866 1.00000
  S5 S 0.24766 0.25503 0.00134 1.00000
  S6 S 0.74930 0.74789 0.49859 1.00000
  S7 S 0.75368 0.25503 0.50737 1.00000
  S8 S 0.75368 0.25503 0.00134 1.00000
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