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Sr(BiS2)3

Alexandria ALEX

Alex-ID: agm006018074 · Space group: R3 (#146)

Basic Information

Formula
Sr(BiS2)3
Alex-ID
agm006018074
Elements
3
Sites
10
Space group
R3 (#146)
Crystal system
trigonal
Volume
285.22
ų
Cell a
7.1908
Å
Cell b
7.1908
Å
Cell c
7.6030
Å
α angle
61.78
°
β angle
61.78
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr(BiS2)3
Sr
1.00 · 10.0%
Bi
3.00 · 30.0%
S
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1026
eV/atom
Formation energy
-0.9931
eV/atom
Corrected total energy
-48.0282
eV
Raw total energy
-44.0474
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.5011
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_57_spg146

Decomposition

SrS20 Sr(BiS2)2 Bi2S3

Computed at

2023-10-16 15:25:00

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: agm006018074).

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 agm006018074
data_agm006018074
_cell_length_a     7.19079
_cell_length_b     7.19079
_cell_length_c     7.60298
_cell_angle_alpha  61.77777
_cell_angle_beta   61.77777
_cell_angle_gamma  60.00000
_cell_volume       285.22213
_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
  Sr1 Sr 0.86136 0.86136 0.41593 1.00000
  Bi1 Bi 0.34482 0.34482 0.96553 1.00000
  Bi2 Bi 0.65548 0.65548 0.03355 1.00000
  Bi3 Bi 0.14500 0.14500 0.56499 1.00000
  S1 S 0.94368 0.51695 0.25262 1.00000
  S2 S 0.28675 0.94368 0.25262 1.00000
  S3 S 0.51695 0.28675 0.25262 1.00000
  S4 S 0.04985 0.44093 0.75405 1.00000
  S5 S 0.75517 0.04985 0.75405 1.00000
  S6 S 0.44093 0.75517 0.75405 1.00000
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