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Ce2SiS

Alexandria ALEX

Alex-ID: agm005754525 · Space group: Cmcm (#63)

Basic Information

Formula
Ce2SiS
Alex-ID
agm005754525
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
187.94
ų
Cell a
3.9435
Å
Cell b
4.2284
Å
Cell c
11.4678
Å
α angle
100.62
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2SiS
Ce
4.00 · 50.0%
Si
2.00 · 25.0%
S
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0497
eV/atom
Formation energy
-1.4794
eV/atom
Corrected total energy
-54.6720
eV
Raw total energy
-53.3451
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
20.1128
Total magnetisation
3.7130
μB

Additional Information

Prototype ID

ABC2_434_spg63

Decomposition

CeSi CeS

Computed at

2023-07-13 12:55:05.739701

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: agm005754525).

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 agm005754525
data_agm005754525
_cell_length_a     3.94346
_cell_length_b     4.22839
_cell_length_c     11.46781
_cell_angle_alpha  100.62376
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       187.94185
_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 0.75000 0.68464 0.36928 1.00000
  Ce2 Ce 0.25000 0.31536 0.63072 1.00000
  Ce3 Ce 0.75000 0.93244 0.86488 1.00000
  Ce4 Ce 0.25000 0.06756 0.13512 1.00000
  Si1 Si 0.25000 0.46461 0.92923 1.00000
  Si2 Si 0.75000 0.53539 0.07077 1.00000
  S1 S 0.25000 0.19081 0.38163 1.00000
  S2 S 0.75000 0.80919 0.61837 1.00000
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