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Ce(Sn3S4)2

Alexandria ALEX

Alex-ID: agm072176991 · Space group: R-3 (#148)

Basic Information

Formula
Ce(Sn3S4)2
Alex-ID
agm072176991
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
459.65
ų
Cell a
7.9708
Å
Cell b
7.9708
Å
Cell c
7.9708
Å
α angle
74.50
°
β angle
74.50
°
γ angle
74.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce(Sn3S4)2
Ce
1.00 · 6.7%
Sn
6.00 · 40.0%
S
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0969
eV/atom
Formation energy
-0.9693
eV/atom
Corrected total energy
-77.5098
eV
Raw total energy
-72.2021
eV

Electronic Structure

Indirect band gap
0.3456
eV
Direct band gap
0.3659
eV
DOS at Fermi level
-0.0683
Total magnetisation
0.1026
μB

Additional Information

Prototype ID

AB6C8_0_spg148

Decomposition

CeS2 SnS

Computed at

2024-10-11 18:49:20.403214

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: agm072176991).

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 agm072176991
data_agm072176991
_cell_length_a     7.97080
_cell_length_b     7.97080
_cell_length_c     7.97080
_cell_angle_alpha  74.49554
_cell_angle_beta   74.49554
_cell_angle_gamma  74.49554
_cell_volume       459.64865
_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 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.14148 0.63913 0.37683 1.00000
  Sn2 Sn 0.37683 0.14148 0.63913 1.00000
  Sn3 Sn 0.63913 0.37683 0.14148 1.00000
  Sn4 Sn 0.85852 0.36087 0.62317 1.00000
  Sn5 Sn 0.62317 0.85852 0.36087 1.00000
  Sn6 Sn 0.36087 0.62317 0.85852 1.00000
  S1 S 0.31941 0.31941 0.31941 1.00000
  S2 S 0.68059 0.68059 0.68059 1.00000
  S3 S 0.82173 0.09517 0.32143 1.00000
  S4 S 0.32143 0.82173 0.09517 1.00000
  S5 S 0.09517 0.32143 0.82173 1.00000
  S6 S 0.17827 0.90483 0.67857 1.00000
  S7 S 0.67857 0.17827 0.90483 1.00000
  S8 S 0.90483 0.67857 0.17827 1.00000
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