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Ag(BiS)2

Alexandria ALEX

Alex-ID: agm003011237 · Space group: P4/mbm (#127)

Basic Information

Formula
Ag(BiS)2
Alex-ID
agm003011237
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
239.99
ų
Cell a
8.0365
Å
Cell b
8.0365
Å
Cell c
3.7158
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag(BiS)2
S
4.00 · 40.0%
Bi
4.00 · 40.0%
Ag
2.00 · 20.0%

Energy & Stability

Energy above hull
0.3717
eV/atom
Formation energy
-0.1350
eV/atom
Corrected total energy
-39.0865
eV
Raw total energy
-36.4327
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.6082
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_3_spg127

Decomposition

Ag Bi2S3 Bi

Computed at

2023-03-26 22:05:26.380354

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: agm003011237).

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 agm003011237
data_agm003011237
_cell_length_a     8.03651
_cell_length_b     8.03651
_cell_length_c     3.71580
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       239.98674
_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
  S1 S 0.35576 0.85576 0.00000 1.00000
  S2 S 0.85576 0.64424 0.00000 1.00000
  S3 S 0.64424 0.14424 0.00000 1.00000
  S4 S 0.14424 0.35576 0.00000 1.00000
  Bi1 Bi 0.17687 0.67687 0.50000 1.00000
  Bi2 Bi 0.67687 0.82313 0.50000 1.00000
  Bi3 Bi 0.82313 0.32313 0.50000 1.00000
  Bi4 Bi 0.32313 0.17687 0.50000 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  Ag2 Ag 0.50000 0.50000 0.00000 1.00000
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