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Ba(S3Cl)2

Alexandria ALEX

Alex-ID: agm005693399 · Space group: C2/m (#12)

Basic Information

Formula
Ba(S3Cl)2
Alex-ID
agm005693399
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
309.56
ų
Cell a
4.6728
Å
Cell b
8.2929
Å
Cell c
8.3122
Å
α angle
102.79
°
β angle
83.86
°
γ angle
83.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba(S3Cl)2
Ba
1.00 · 11.1%
S
6.00 · 66.7%
Cl
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0051
eV/atom
Formation energy
-1.2812
eV/atom
Corrected total energy
-40.7260
eV
Raw total energy
-36.7453
eV

Electronic Structure

Indirect band gap
2.2928
eV
Direct band gap
2.3685
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_3190_spg12

Decomposition

S8Cl BaS18 BaCl2

Computed at

2023-07-09 16:02:26.157792

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: agm005693399).

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 agm005693399
data_agm005693399
_cell_length_a     4.67278
_cell_length_b     8.29287
_cell_length_c     8.31224
_cell_angle_alpha  102.78622
_cell_angle_beta   83.86413
_cell_angle_gamma  83.97277
_cell_volume       309.55671
_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
  Ba1 Ba 0.00000 0.00000 0.00000 1.00000
  S1 S 0.92944 0.53724 0.28547 1.00000
  S2 S 0.07056 0.46276 0.71453 1.00000
  S3 S 0.84836 0.68350 0.68342 1.00000
  S4 S 0.93018 0.28460 0.53700 1.00000
  S5 S 0.06982 0.71540 0.46300 1.00000
  S6 S 0.15164 0.31650 0.31658 1.00000
  Cl1 Cl 0.49936 0.85137 0.14899 1.00000
  Cl2 Cl 0.50064 0.14863 0.85101 1.00000
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