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Ba6As2SBr3

Alexandria ALEX

Alex-ID: agm034373422 · Space group: C2/m (#12)

Basic Information

Formula
Ba6As2SBr3
Alex-ID
agm034373422
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
457.37
ų
Cell a
10.6919
Å
Cell b
10.6919
Å
Cell c
9.5731
Å
α angle
75.81
°
β angle
75.81
°
γ angle
25.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba6As2SBr3
Ba
6.00 · 50.0%
As
2.00 · 16.7%
S
1.00 · 8.3%
Br
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0060
eV/atom
Formation energy
-1.7504
eV/atom
Corrected total energy
-50.9863
eV
Raw total energy
-50.3228
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.0888
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_166_spg12

Decomposition

Ba6As2SBr3

Computed at

2024-10-26 06:04:23.879679

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: agm034373422).

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 agm034373422
data_agm034373422
_cell_length_a     10.69194
_cell_length_b     10.69194
_cell_length_c     9.57310
_cell_angle_alpha  75.81083
_cell_angle_beta   75.81083
_cell_angle_gamma  25.58151
_cell_volume       457.37311
_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 0.34020 0.34020 0.09802 1.00000
  Ba2 Ba 0.67342 0.67342 0.43361 1.00000
  Ba3 Ba 0.65980 0.65980 0.90198 1.00000
  Ba4 Ba 0.00671 0.00671 0.76886 1.00000
  Ba5 Ba 0.99329 0.99329 0.23114 1.00000
  Ba6 Ba 0.32658 0.32658 0.56639 1.00000
  As1 As 0.83571 0.83571 0.32809 1.00000
  As2 As 0.16429 0.16429 0.67191 1.00000
  S1 S 0.50000 0.50000 0.00000 1.00000
  Br1 Br 0.50000 0.50000 0.50000 1.00000
  Br2 Br 0.83420 0.83420 0.83331 1.00000
  Br3 Br 0.16580 0.16580 0.16669 1.00000
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