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Al2S6Br

Alexandria ALEX

Alex-ID: agm005652076 · Space group: C2/c (#15)

Basic Information

Formula
Al2S6Br
Alex-ID
agm005652076
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
500.56
ų
Cell a
6.6805
Å
Cell b
6.6805
Å
Cell c
14.8574
Å
α angle
100.80
°
β angle
100.80
°
γ angle
50.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al2S6Br
Al
4.00 · 22.2%
S
12.00 · 66.7%
Br
2.00 · 11.1%

Energy & Stability

Energy above hull
0.1070
eV/atom
Formation energy
-0.9341
eV/atom
Corrected total energy
-84.6704
eV
Raw total energy
-76.7088
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.4684
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1771_spg15

Decomposition

AlSBr S8Br Al2S3

Computed at

2023-07-06 10:46:48.913385

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: agm005652076).

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 agm005652076
data_agm005652076
_cell_length_a     6.68052
_cell_length_b     6.68052
_cell_length_c     14.85739
_cell_angle_alpha  100.80450
_cell_angle_beta   100.80450
_cell_angle_gamma  50.50406
_cell_volume       500.56452
_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
  Al1 Al 0.30458 0.36420 0.29031 1.00000
  Al2 Al 0.63580 0.69542 0.20969 1.00000
  Al3 Al 0.69542 0.63580 0.70969 1.00000
  Al4 Al 0.36420 0.30458 0.79031 1.00000
  S1 S 0.21437 0.54120 0.44152 1.00000
  S2 S 0.45880 0.78563 0.05848 1.00000
  S3 S 0.78563 0.45880 0.55848 1.00000
  S4 S 0.54120 0.21437 0.94152 1.00000
  S5 S 0.98191 0.45506 0.82782 1.00000
  S6 S 0.54494 0.01809 0.67218 1.00000
  S7 S 0.01809 0.54494 0.17218 1.00000
  S8 S 0.45506 0.98191 0.32782 1.00000
  S9 S 0.12508 0.83206 0.03632 1.00000
  S10 S 0.16794 0.87492 0.46368 1.00000
  S11 S 0.87492 0.16794 0.96368 1.00000
  S12 S 0.83206 0.12508 0.53632 1.00000
  Br1 Br 0.67810 0.32190 0.25000 1.00000
  Br2 Br 0.32190 0.67810 0.75000 1.00000
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