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Cd2BiS4

Alexandria ALEX

Alex-ID: agm003453045 · Space group: Cmcm (#63)

Basic Information

Formula
Cd2BiS4
Alex-ID
agm003453045
Elements
3
Sites
14
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
314.43
ų
Cell a
3.9711
Å
Cell b
6.8503
Å
Cell c
12.0769
Å
α angle
90.00
°
β angle
90.00
°
γ angle
106.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd2BiS4
Cd
4.00 · 28.6%
Bi
2.00 · 14.3%
S
8.00 · 57.1%

Energy & Stability

Energy above hull
0.2005
eV/atom
Formation energy
-0.6626
eV/atom
Corrected total energy
-53.7528
eV
Raw total energy
-48.4451
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.3335
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C4_731_spg63

Decomposition

CdS18 Bi2S3 CdS

Computed at

2022-02-19 22:35:09.889586

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: agm003453045).

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 agm003453045
data_agm003453045
_cell_length_a     3.97106
_cell_length_b     6.85035
_cell_length_c     12.07690
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.84859
_cell_volume       314.42697
_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
  Cd1 Cd 0.13364 0.26729 0.43839 1.00000
  Cd2 Cd 0.86636 0.73271 0.93839 1.00000
  Cd3 Cd 0.13364 0.26729 0.06161 1.00000
  Cd4 Cd 0.86636 0.73271 0.56161 1.00000
  Bi1 Bi 0.60028 0.20055 0.75000 1.00000
  Bi2 Bi 0.39972 0.79945 0.25000 1.00000
  S1 S 0.77456 0.54912 0.12606 1.00000
  S2 S 0.77456 0.54912 0.37394 1.00000
  S3 S 0.22544 0.45088 0.87394 1.00000
  S4 S 0.22544 0.45088 0.62606 1.00000
  S5 S 0.95569 0.91138 0.75000 1.00000
  S6 S 0.04431 0.08862 0.25000 1.00000
  S7 S 0.50000 0.00000 0.00000 1.00000
  S8 S 0.50000 0.00000 0.50000 1.00000
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