Navigation

HEAS Data Platform · Materials Science Database

Ag(BiS3)2

Alexandria ALEX

Alex-ID: agm097694895 · Space group: P1 (#1)

Basic Information

Formula
Ag(BiS3)2
Alex-ID
agm097694895
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
237.93
ų
Cell a
4.1741
Å
Cell b
6.2984
Å
Cell c
9.0670
Å
α angle
91.38
°
β angle
91.01
°
γ angle
86.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag(BiS3)2
Ag
1.00 · 11.1%
Bi
2.00 · 22.2%
S
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1214
eV/atom
Formation energy
-0.5147
eV/atom
Corrected total energy
-40.0105
eV
Raw total energy
-36.0297
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.2303
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_6263_spg1

Decomposition

AgS9 Bi2S3 AgS2

Computed at

2025-04-07 06:42:20

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: agm097694895).

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 agm097694895
data_agm097694895
_cell_length_a     4.17412
_cell_length_b     6.29839
_cell_length_c     9.06696
_cell_angle_alpha  91.38037
_cell_angle_beta   91.01322
_cell_angle_gamma  86.93564
_cell_volume       237.93048
_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
  Ag1 Ag 0.46109 0.65644 0.24143 1.00000
  Bi1 Bi 0.07244 0.99241 0.94130 1.00000
  Bi2 Bi 0.03834 0.15379 0.38961 1.00000
  S1 S 0.38243 0.55097 0.96009 1.00000
  S2 S 0.51664 0.20646 0.60078 1.00000
  S3 S 0.97838 0.55055 0.37583 1.00000
  S4 S 0.02172 0.40900 0.85639 1.00000
  S5 S 0.50826 0.05016 0.16249 1.00000
  S6 S 0.52070 0.93021 0.72208 1.00000
Get direct link