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Ce3BiS2

Alexandria ALEX

Alex-ID: agm005804493 · Space group: Cmcm (#63)

Basic Information

Formula
Ce3BiS2
Alex-ID
agm005804493
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
328.76
ų
Cell a
4.7136
Å
Cell b
7.3379
Å
Cell c
10.0368
Å
α angle
90.00
°
β angle
90.00
°
γ angle
108.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3BiS2
Ce
6.00 · 50.0%
Bi
2.00 · 16.7%
S
4.00 · 33.3%

Energy & Stability

Energy above hull
0.2798
eV/atom
Formation energy
-1.5678
eV/atom
Corrected total energy
-78.6882
eV
Raw total energy
-76.0344
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
33.8927
Total magnetisation
9.7295
μB

Additional Information

Prototype ID

AB2C3_1005_spg63

Decomposition

CeBi CeS

Computed at

2023-08-25 03:33:31.268901

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: agm005804493).

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 agm005804493
data_agm005804493
_cell_length_a     4.71357
_cell_length_b     7.33795
_cell_length_c     10.03678
_cell_angle_alpha  90.00001
_cell_angle_beta   90.00000
_cell_angle_gamma  108.73415
_cell_volume       328.75869
_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 0.62880 0.25759 0.04437 1.00000
  Ce2 Ce 0.09845 0.19689 0.75000 1.00000
  Ce3 Ce 0.62880 0.25759 0.45563 1.00000
  Ce4 Ce 0.90155 0.80311 0.25000 1.00000
  Ce5 Ce 0.37120 0.74241 0.95563 1.00000
  Ce6 Ce 0.37120 0.74241 0.54437 1.00000
  Bi1 Bi 0.22988 0.45975 0.25000 1.00000
  Bi2 Bi 0.77012 0.54025 0.75000 1.00000
  S1 S 0.00000 0.00000 0.00000 1.00000
  S2 S 0.00000 0.00000 0.50000 1.00000
  S3 S 0.49546 0.99092 0.25000 1.00000
  S4 S 0.50454 0.00908 0.75000 1.00000
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