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Al(S3Br)2

Alexandria ALEX

Alex-ID: agm005690558 · Space group: P-1 (#2)

Basic Information

Formula
Al(S3Br)2
Alex-ID
agm005690558
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
258.92
ų
Cell a
3.8057
Å
Cell b
9.6185
Å
Cell c
8.4380
Å
α angle
122.23
°
β angle
92.03
°
γ angle
95.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al(S3Br)2
Al
1.00 · 11.1%
S
6.00 · 66.7%
Br
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1159
eV/atom
Formation energy
-0.6620
eV/atom
Corrected total energy
-37.8141
eV
Raw total energy
-33.8334
eV

Electronic Structure

Indirect band gap
0.1988
eV
Direct band gap
0.3918
eV
DOS at Fermi level
1.8899
Total magnetisation
1.0267
μB

Additional Information

Prototype ID

AB2C6_317_spg12

Decomposition

AlSBr S8Br AlBr3

Computed at

2023-07-06 11:31:39.081573

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: agm005690558).

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 agm005690558
data_agm005690558
_cell_length_a     3.80567
_cell_length_b     9.61846
_cell_length_c     8.43800
_cell_angle_alpha  122.23089
_cell_angle_beta   92.03480
_cell_angle_gamma  95.18305
_cell_volume       258.91994
_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 0.00000 0.00000 0.00000 1.00000
  S1 S 0.91848 0.55909 0.26318 1.00000
  S2 S 0.08152 0.44091 0.73682 1.00000
  S3 S 0.85846 0.73693 0.71260 1.00000
  S4 S 0.91181 0.24722 0.49398 1.00000
  S5 S 0.08819 0.75278 0.50602 1.00000
  S6 S 0.14154 0.26307 0.28740 1.00000
  Br1 Br 0.50018 0.88424 0.10781 1.00000
  Br2 Br 0.49982 0.11576 0.89219 1.00000
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