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Ba2S6Br

Alexandria ALEX

Alex-ID: agm005774791 · Space group: P-1 (#2)

Basic Information

Formula
Ba2S6Br
Alex-ID
agm005774791
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
289.14
ų
Cell a
9.3021
Å
Cell b
15.3025
Å
Cell c
5.0764
Å
α angle
93.11
°
β angle
110.00
°
γ angle
146.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2S6Br
Ba
2.00 · 22.2%
S
6.00 · 66.7%
Br
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1029
eV/atom
Formation energy
-1.4005
eV/atom
Corrected total energy
-42.8874
eV
Raw total energy
-38.9067
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.4935
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_3219_spg2

Decomposition

BaS5 BaS3 BaBr2

Computed at

2023-07-09 18:28:38.144991

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: agm005774791).

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 agm005774791
data_agm005774791
_cell_length_a     9.30213
_cell_length_b     15.30251
_cell_length_c     5.07643
_cell_angle_alpha  93.11167
_cell_angle_beta   109.99594
_cell_angle_gamma  146.11716
_cell_volume       289.13742
_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 0.52322 0.85808 0.15301 1.00000
  Ba2 Ba 0.47678 0.14192 0.84699 1.00000
  S1 S 0.00908 0.59298 0.28739 1.00000
  S2 S 0.99092 0.40702 0.71261 1.00000
  S3 S 0.96790 0.73393 0.72084 1.00000
  S4 S 0.09545 0.32907 0.71557 1.00000
  S5 S 0.90455 0.67093 0.28443 1.00000
  S6 S 0.03210 0.26607 0.27916 1.00000
  Br1 Br 0.00000 0.00000 0.00000 1.00000
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