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Ce3SnS6

Alexandria ALEX

Alex-ID: agm003574792 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Ce3SnS6
Alex-ID
agm003574792
Elements
3
Sites
20
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
515.45
ų
Cell a
7.0900
Å
Cell b
8.6326
Å
Cell c
8.6326
Å
α angle
102.69
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3SnS6
Ce
6.00 · 30.0%
Sn
2.00 · 10.0%
S
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0397
eV/atom
Formation energy
-2.0196
eV/atom
Corrected total energy
-133.5293
eV
Raw total energy
-125.5678
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
33.9997
Total magnetisation
4.0446
μB

Additional Information

Prototype ID

AB3C6_290_spg36

Decomposition

SnS Ce3S5

Computed at

2022-04-02 09:24:06.264906

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: agm003574792).

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 agm003574792
data_agm003574792
_cell_length_a     7.08997
_cell_length_b     8.63263
_cell_length_c     8.63263
_cell_angle_alpha  102.69099
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       515.45245
_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 0.47866 0.91755 0.71093 1.00000
  Ce2 Ce 0.97866 0.71093 0.91755 1.00000
  Ce3 Ce 0.39168 0.39791 0.60209 1.00000
  Ce4 Ce 0.89168 0.60209 0.39791 1.00000
  Ce5 Ce 0.97866 0.08245 0.28907 1.00000
  Ce6 Ce 0.47866 0.28907 0.08245 1.00000
  Sn1 Sn 0.00825 0.17784 0.82216 1.00000
  Sn2 Sn 0.50825 0.82216 0.17784 1.00000
  S1 S 0.18313 0.68957 0.63497 1.00000
  S2 S 0.68313 0.63497 0.68957 1.00000
  S3 S 0.20957 0.43986 0.90494 1.00000
  S4 S 0.70957 0.90494 0.43986 1.00000
  S5 S 0.23693 0.01411 0.98589 1.00000
  S6 S 0.60578 0.22773 0.77227 1.00000
  S7 S 0.10578 0.77227 0.22773 1.00000
  S8 S 0.73693 0.98589 0.01411 1.00000
  S9 S 0.20957 0.09506 0.56014 1.00000
  S10 S 0.70957 0.56014 0.09506 1.00000
  S11 S 0.18313 0.36503 0.31043 1.00000
  S12 S 0.68313 0.31043 0.36503 1.00000
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