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Cs2CeCoS4

Alexandria ALEX

Alex-ID: agm004770232 · Space group: Fddd (#70)

Basic Information

Formula
Cs2CeCoS4
Alex-ID
agm004770232
Elements
4
Sites
16
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
589.59
ų
Cell a
6.1574
Å
Cell b
7.9547
Å
Cell c
13.4129
Å
α angle
84.90
°
β angle
76.73
°
γ angle
67.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2CeCoS4
Cs
4.00 · 25.0%
Ce
2.00 · 12.5%
Co
2.00 · 12.5%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.2150
eV/atom
Formation energy
-1.3879
eV/atom
Corrected total energy
-84.7669
eV
Raw total energy
-79.4592
eV

Electronic Structure

Indirect band gap
0.2661
eV
Direct band gap
0.2811
eV
DOS at Fermi level
3.0041
Total magnetisation
5.7279
μB

Additional Information

Prototype ID

ABC2D4_370_spg70

Decomposition

Cs2CeS3 Co3S4 Co9S8

Computed at

2023-01-30 13:31:54.178248

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: agm004770232).

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 agm004770232
data_agm004770232
_cell_length_a     6.15740
_cell_length_b     7.95469
_cell_length_c     13.41290
_cell_angle_alpha  84.90336
_cell_angle_beta   76.73044
_cell_angle_gamma  67.23021
_cell_volume       589.59396
_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
  Cs1 Cs 0.17913 0.00000 0.64173 1.00000
  Cs2 Cs 0.82087 0.00000 0.35827 1.00000
  Cs3 Cs 0.57087 0.50000 0.85827 1.00000
  Cs4 Cs 0.92913 0.50000 0.14173 1.00000
  Ce1 Ce 0.75000 0.50000 0.50000 1.00000
  Ce2 Ce 0.00000 0.00000 0.00000 1.00000
  Co1 Co 0.25000 0.50000 0.50000 1.00000
  Co2 Co 0.50000 0.00000 0.00000 1.00000
  S1 S 0.33624 0.81096 0.09696 1.00000
  S2 S 0.24416 0.18904 0.90304 1.00000
  S3 S 0.85280 0.81096 0.90304 1.00000
  S4 S 0.56681 0.18904 0.09696 1.00000
  S5 S 0.41376 0.68904 0.40304 1.00000
  S6 S 0.50584 0.31096 0.59696 1.00000
  S7 S 0.89720 0.68904 0.59696 1.00000
  S8 S 0.18319 0.31096 0.40304 1.00000
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