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Ce4SmS8

Alexandria ALEX

Alex-ID: agm097628494 · Space group: Cm (#8)

Basic Information

Formula
Ce4SmS8
Alex-ID
agm097628494
Elements
3
Sites
13
Space group
Cm (#8)
Crystal system
monoclinic
Volume
329.65
ų
Cell a
8.2866
Å
Cell b
8.2866
Å
Cell c
5.7834
Å
α angle
70.75
°
β angle
109.25
°
γ angle
115.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce4SmS8
Ce
4.00 · 30.8%
Sm
1.00 · 7.7%
S
8.00 · 61.5%

Energy & Stability

Energy above hull
0.1159
eV/atom
Formation energy
-2.2886
eV/atom
Corrected total energy
-91.2303
eV
Raw total energy
-85.9226
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0053
eV
DOS at Fermi level
22.9025
Total magnetisation
3.0385
μB

Additional Information

Prototype ID

AB4C8_259_spg8

Decomposition

Ce2S3 Ce3S5 Sm2S3

Computed at

2025-06-19 12:16:03

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: agm097628494).

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 agm097628494
data_agm097628494
_cell_length_a     8.28657
_cell_length_b     8.28657
_cell_length_c     5.78341
_cell_angle_alpha  70.74976
_cell_angle_beta   109.25024
_cell_angle_gamma  115.67961
_cell_volume       329.64884
_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 0.98489 0.52449 0.13571 1.00000
  Ce2 Ce 0.52325 0.47675 0.45601 1.00000
  Ce3 Ce 0.47551 0.01511 0.13571 1.00000
  Ce4 Ce 0.06160 0.93840 0.49364 1.00000
  Sm1 Sm 0.85224 0.14776 0.70513 1.00000
  S1 S 0.17869 0.31863 0.55715 1.00000
  S2 S 0.59578 0.40422 0.03374 1.00000
  S3 S 0.68137 0.82131 0.55715 1.00000
  S4 S 0.08053 0.91947 0.02597 1.00000
  S5 S 0.85140 0.14860 0.15902 1.00000
  S6 S 0.46118 0.08971 0.59046 1.00000
  S7 S 0.33288 0.66712 0.05565 1.00000
  S8 S 0.91029 0.53882 0.59046 1.00000
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