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AlS

Alexandria ALEX

Alex-ID: agm002053085 · Space group: R-3m (#166)

Basic Information

Formula
AlS
Alex-ID
agm002053085
Elements
2
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
150.48
ų
Cell a
7.7282
Å
Cell b
3.4104
Å
Cell c
5.9033
Å
α angle
90.00
°
β angle
104.73
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlS
S
4.00 · 50.0%
Al
4.00 · 50.0%

Energy & Stability

Energy above hull
0.2413
eV/atom
Formation energy
-0.9745
eV/atom
Corrected total energy
-39.2883
eV
Raw total energy
-36.6345
eV

Electronic Structure

Indirect band gap
0.2420
eV
Direct band gap
0.4101
eV
DOS at Fermi level
0.2080
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_687_spg166

Decomposition

Al2S3 Al

Computed at

2021-09-24 19:21:55

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: agm002053085).

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 agm002053085
data_agm002053085
_cell_length_a     7.72818
_cell_length_b     3.41044
_cell_length_c     5.90329
_cell_angle_alpha  90.00000
_cell_angle_beta   104.73144
_cell_angle_gamma  90.00000
_cell_volume       150.47570
_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
  S1 S 0.98818 0.00000 0.93741 1.00000
  S2 S 0.98818 0.50000 0.43741 1.00000
  S3 S 0.34518 0.00000 0.72322 1.00000
  S4 S 0.34518 0.50000 0.22322 1.00000
  Al1 Al 0.66667 0.00000 0.83294 1.00000
  Al2 Al 0.66667 0.50000 0.33294 1.00000
  Al3 Al 0.16667 0.00000 0.33023 1.00000
  Al4 Al 0.16667 0.50000 0.83023 1.00000
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