Navigation

HEAS Data Platform · Materials Science Database

SiAg2BS4

Alexandria ALEX

Alex-ID: agm004785992 · Space group: P1 (#1)

Basic Information

Formula
SiAg2BS4
Alex-ID
agm004785992
Elements
4
Sites
8
Space group
P1 (#1)
Crystal system
triclinic
Volume
148.50
ų
Cell a
5.7116
Å
Cell b
5.3078
Å
Cell c
5.8854
Å
α angle
113.60
°
β angle
113.83
°
γ angle
86.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SiAg2BS4
Si
1.00 · 12.5%
Ag
2.00 · 25.0%
B
1.00 · 12.5%
S
4.00 · 50.0%

Energy & Stability

Energy above hull
0.2431
eV/atom
Formation energy
-0.4921
eV/atom
Corrected total energy
-38.2492
eV
Raw total energy
-35.5953
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.7819
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC2D4_34_spg82

Decomposition

BS2 SiS2 Ag

Computed at

2022-07-17 22:35:00.764610

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: agm004785992).

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 agm004785992
data_agm004785992
_cell_length_a     5.71158
_cell_length_b     5.30782
_cell_length_c     5.88535
_cell_angle_alpha  113.60441
_cell_angle_beta   113.82634
_cell_angle_gamma  86.42859
_cell_volume       148.50208
_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
  Si1 Si 0.71371 0.77468 0.44573 1.00000
  Ag1 Ag 0.51395 0.03122 0.03973 1.00000
  Ag2 Ag 0.29751 0.23363 0.47933 1.00000
  B1 B 0.95690 0.46215 0.94490 1.00000
  S1 S 0.67762 0.60591 0.73352 1.00000
  S2 S 0.87455 0.41400 0.21518 1.00000
  S3 S 0.29152 0.73162 0.17171 1.00000
  S4 S 0.06129 0.13384 0.74400 1.00000
Get direct link