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AlS6

Alexandria ALEX

Alex-ID: agm077688552 · Space group: Cc (#9)

Basic Information

Formula
AlS6
Alex-ID
agm077688552
Elements
2
Sites
14
Space group
Cc (#9)
Crystal system
monoclinic
Volume
441.49
ų
Cell a
8.2595
Å
Cell b
8.2595
Å
Cell c
6.6545
Å
α angle
80.53
°
β angle
99.47
°
γ angle
93.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlS6
Al
2.00 · 14.3%
S
12.00 · 85.7%

Energy & Stability

Energy above hull
0.0660
eV/atom
Formation energy
-0.7658
eV/atom
Corrected total energy
-67.7423
eV
Raw total energy
-59.7807
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0435
eV
DOS at Fermi level
7.8403
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6_471_spg9

Decomposition

AlS9 Al2S3

Computed at

2025-01-08 23:42:06

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: agm077688552).

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 agm077688552
data_agm077688552
_cell_length_a     8.25955
_cell_length_b     8.25955
_cell_length_c     6.65448
_cell_angle_alpha  80.52578
_cell_angle_beta   99.47422
_cell_angle_gamma  93.13246
_cell_volume       441.49216
_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 0.03200 0.56876 0.48801 1.00000
  Al2 Al 0.43124 0.96800 0.98801 1.00000
  S1 S 0.26444 0.72185 0.41294 1.00000
  S2 S 0.89551 0.71663 0.67035 1.00000
  S3 S 0.83757 0.51337 0.22187 1.00000
  S4 S 0.11595 0.31654 0.63697 1.00000
  S5 S 0.48663 0.16243 0.72187 1.00000
  S6 S 0.28337 0.10449 0.17035 1.00000
  S7 S 0.27815 0.73556 0.91294 1.00000
  S8 S 0.68346 0.88405 0.13697 1.00000
  S9 S 0.64211 0.64067 0.26310 1.00000
  S10 S 0.06844 0.86363 0.81111 1.00000
  S11 S 0.35933 0.35789 0.76310 1.00000
  S12 S 0.13637 0.93156 0.31111 1.00000
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