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Ce4SeS3

Alexandria ALEX

Alex-ID: agm006013392 · Space group: P-3m1 (#164)

Basic Information

Formula
Ce4SeS3
Alex-ID
agm006013392
Elements
3
Sites
8
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
192.50
ų
Cell a
3.9778
Å
Cell b
3.9778
Å
Cell c
14.0485
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

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

Energy & Stability

Energy above hull
0.1031
eV/atom
Formation energy
-2.1326
eV/atom
Corrected total energy
-56.6693
eV
Raw total energy
-54.6789
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
21.9862
Total magnetisation
3.5556
μB

Additional Information

Prototype ID

AB3C4_92_spg164

Decomposition

CeSe CeS

Computed at

2023-10-06 10:23:26.025390

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: agm006013392).

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 agm006013392
data_agm006013392
_cell_length_a     3.97778
_cell_length_b     3.97778
_cell_length_c     14.04848
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.99999
_cell_volume       192.50466
_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
  S1 S 0.00000 0.00000 0.50000 1.00000
  S2 S 1.00000 1.00000 0.25576 1.00000
  S3 S 0.00000 0.00000 0.74424 1.00000
  Se1 Se 0.00000 0.00000 0.00000 1.00000
  Ce1 Ce 0.33333 0.66667 0.86386 1.00000
  Ce2 Ce 0.33333 0.66667 0.37728 1.00000
  Ce3 Ce 0.66667 0.33333 0.13614 1.00000
  Ce4 Ce 0.66667 0.33333 0.62272 1.00000
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