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Ag3BS3

Alexandria ALEX

Alex-ID: agm071243764 · Space group: P4_332 (#212)

Alexandria Database API

Basic Information

Formula
Ag3BS3
Alex-ID
agm071243764
Elements
3
Sites
28
Space group
P4_332 (#212)
Crystal system
cubic
Volume
1,018.47
ų
Cell a
10.0612
Å
Cell b
10.0612
Å
Cell c
10.0612
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag3BS3
Ag
12.00 · 42.9%
B
4.00 · 14.3%
S
12.00 · 42.9%

Energy & Stability

Energy above hull
0.1515
eV/atom
Formation energy
-0.3227
eV/atom
Corrected total energy
-119.4888
eV
Raw total energy
-111.5273
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0363
eV
DOS at Fermi level
5.8131
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_2855_spg212

Decomposition

Ag2S BS2 Ag

Computed at

2024-08-05 16:42:13.193760

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: agm071243764).

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 agm071243764
data_agm071243764
_cell_length_a     10.06118
_cell_length_b     10.06118
_cell_length_c     10.06118
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1018.46789
_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 0.62500 0.25619 0.99381 1.00000
  Ag2 Ag 0.87500 0.74381 0.49381 1.00000
  Ag3 Ag 0.37500 0.75619 0.50619 1.00000
  Ag4 Ag 0.12500 0.24381 0.00619 1.00000
  Ag5 Ag 0.99381 0.62500 0.25619 1.00000
  Ag6 Ag 0.49381 0.87500 0.74381 1.00000
  Ag7 Ag 0.50619 0.37500 0.75619 1.00000
  Ag8 Ag 0.00619 0.12500 0.24381 1.00000
  Ag9 Ag 0.25619 0.99381 0.62500 1.00000
  Ag10 Ag 0.74381 0.49381 0.87500 1.00000
  Ag11 Ag 0.75619 0.50619 0.37500 1.00000
  Ag12 Ag 0.24381 0.00619 0.12500 1.00000
  B1 B 0.62500 0.62500 0.62500 1.00000
  B2 B 0.87500 0.37500 0.12500 1.00000
  B3 B 0.37500 0.12500 0.87500 1.00000
  B4 B 0.12500 0.87500 0.37500 1.00000
  S1 S 0.62500 0.75353 0.49647 1.00000
  S2 S 0.87500 0.24647 0.99647 1.00000
  S3 S 0.37500 0.25353 0.00353 1.00000
  S4 S 0.12500 0.74647 0.50353 1.00000
  S5 S 0.49647 0.62500 0.75353 1.00000
  S6 S 0.99647 0.87500 0.24647 1.00000
  S7 S 0.00353 0.37500 0.25353 1.00000
  S8 S 0.50353 0.12500 0.74647 1.00000
  S9 S 0.75353 0.49647 0.62500 1.00000
  S10 S 0.24647 0.99647 0.87500 1.00000
  S11 S 0.25353 0.00353 0.37500 1.00000
  S12 S 0.74647 0.50353 0.12500 1.00000
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