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Ce4SeS3

Alexandria ALEX

Alex-ID: agm017357650 · Space group: R-3m (#166)

Basic Information

Formula
Ce4SeS3
Alex-ID
agm017357650
Elements
3
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
189.81
ų
Cell a
13.5603
Å
Cell b
13.5603
Å
Cell c
13.5603
Å
α angle
17.18
°
β angle
17.18
°
γ angle
17.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce4SeS3
Ce
4.00 · 50.0%
Se
1.00 · 12.5%
S
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0016
eV/atom
Formation energy
-2.2342
eV/atom
Corrected total energy
-57.4820
eV
Raw total energy
-55.4916
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
20.6694
Total magnetisation
2.6241
μB

Additional Information

Prototype ID

AB3C4_43_spg166

Decomposition

CeSe CeS

Computed at

2024-12-23 20:47:02

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: agm017357650).

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 agm017357650
data_agm017357650
_cell_length_a     13.56034
_cell_length_b     13.56034
_cell_length_c     13.56034
_cell_angle_alpha  17.17974
_cell_angle_beta   17.17974
_cell_angle_gamma  17.17974
_cell_volume       189.80900
_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 0.37863 0.37863 0.37863 1.00000
  Ce2 Ce 0.12574 0.12574 0.12574 1.00000
  Ce3 Ce 0.62137 0.62137 0.62137 1.00000
  Ce4 Ce 0.87426 0.87426 0.87426 1.00000
  Se1 Se 0.00000 0.00000 0.00000 1.00000
  S1 S 0.24802 0.24802 0.24802 1.00000
  S2 S 0.50000 0.50000 0.50000 1.00000
  S3 S 0.75198 0.75198 0.75198 1.00000
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