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Cs2CeBiS5

Alexandria ALEX

Alex-ID: agm005159830 · Space group: Cmc2_1 (#36)

Alexandria Database API

Basic Information

Formula
Cs2CeBiS5
Alex-ID
agm005159830
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
654.08
ų
Cell a
4.4496
Å
Cell b
10.2235
Å
Cell c
14.7316
Å
α angle
90.00
°
β angle
90.00
°
γ angle
102.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2CeBiS5
Cs
4.00 · 22.2%
Ce
2.00 · 11.1%
Bi
2.00 · 11.1%
S
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1568
eV/atom
Formation energy
-1.3948
eV/atom
Corrected total energy
-89.4356
eV
Raw total energy
-82.8010
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.7350
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_219_spg36

Decomposition

Cs2Ce(BiS3)2 Cs2S3 Cs2(CeS2)3

Computed at

2023-01-19 13:53:36.718824

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: agm005159830).

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 agm005159830
data_agm005159830
_cell_length_a     4.44957
_cell_length_b     10.22353
_cell_length_c     14.73156
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.56895
_cell_volume       654.08415
_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 0.86270 0.72539 0.81968 1.00000
  Cs2 Cs 0.11967 0.23935 0.67606 1.00000
  Cs3 Cs 0.13730 0.27461 0.31968 1.00000
  Cs4 Cs 0.88033 0.76065 0.17606 1.00000
  Ce1 Ce 0.79203 0.58406 0.52849 1.00000
  Ce2 Ce 0.20797 0.41594 0.02849 1.00000
  Bi1 Bi 0.55771 0.11542 0.93767 1.00000
  Bi2 Bi 0.44229 0.88458 0.43767 1.00000
  S1 S 0.33132 0.66263 0.00203 1.00000
  S2 S 0.68337 0.36675 0.89898 1.00000
  S3 S 0.50172 0.00344 0.79016 1.00000
  S4 S 0.29983 0.59967 0.63571 1.00000
  S5 S 0.94362 0.88723 0.53518 1.00000
  S6 S 0.66868 0.33737 0.50203 1.00000
  S7 S 0.31663 0.63325 0.39898 1.00000
  S8 S 0.49828 0.99656 0.29016 1.00000
  S9 S 0.70017 0.40033 0.13571 1.00000
  S10 S 0.05638 0.11277 0.03518 1.00000
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