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Cs2Ce2Bi2S

Alexandria ALEX

Alex-ID: agm024641754 · Space group: I4/mmm (#139)

Basic Information

Formula
Cs2Ce2Bi2S
Alex-ID
agm024641754
Elements
4
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
296.17
ų
Cell a
5.4824
Å
Cell b
5.4824
Å
Cell c
10.5829
Å
α angle
75.05
°
β angle
104.95
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2Ce2Bi2S
Cs
2.00 · 28.6%
Ce
2.00 · 28.6%
Bi
2.00 · 28.6%
S
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0019
eV/atom
Formation energy
-1.0564
eV/atom
Corrected total energy
-32.8646
eV
Raw total energy
-32.2012
eV

Electronic Structure

Indirect band gap
0.0063
eV
Direct band gap
0.0354
eV
DOS at Fermi level
10.1826
Total magnetisation
1.5496
μB

Additional Information

Prototype ID

AB2C2D2_1_spg139

Decomposition

Cs5Bi4 Cs3Bi CeBi CeS

Computed at

2025-06-27 07:21:28

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: agm024641754).

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 agm024641754
data_agm024641754
_cell_length_a     5.48240
_cell_length_b     5.48240
_cell_length_c     10.58294
_cell_angle_alpha  75.05102
_cell_angle_beta   104.94898
_cell_angle_gamma  90.00435
_cell_volume       296.16865
_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 0.18289 0.81711 0.36626 1.00000
  Cs2 Cs 0.81711 0.18289 0.63374 1.00000
  Ce1 Ce 0.00000 0.50000 0.00000 1.00000
  Ce2 Ce 0.50000 0.00000 0.00000 1.00000
  Bi1 Bi 0.39616 0.60384 0.79186 1.00000
  Bi2 Bi 0.60384 0.39616 0.20814 1.00000
  S1 S 0.00000 0.00000 0.00000 1.00000
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