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Al2S2Cl

Alexandria ALEX

Alex-ID: agm005957777 · Space group: I4/mmm (#139)

Basic Information

Formula
Al2S2Cl
Alex-ID
agm005957777
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
92.84
ų
Cell a
3.5208
Å
Cell b
3.5208
Å
Cell c
7.8924
Å
α angle
102.89
°
β angle
102.89
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al2S2Cl
Al
2.00 · 40.0%
S
2.00 · 40.0%
Cl
1.00 · 20.0%

Energy & Stability

Energy above hull
0.2552
eV/atom
Formation energy
-1.2506
eV/atom
Corrected total energy
-23.2526
eV
Raw total energy
-21.9257
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.1726
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_1949_spg139

Decomposition

AlSCl Al Al2S3

Computed at

2023-08-03 09:28:48.111270

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: agm005957777).

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 agm005957777
data_agm005957777
_cell_length_a     3.52077
_cell_length_b     3.52078
_cell_length_c     7.89236
_cell_angle_alpha  102.88823
_cell_angle_beta   102.88823
_cell_angle_gamma  89.99995
_cell_volume       92.83778
_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 0.84129 0.84129 0.68259 1.00000
  Al2 Al 0.15871 0.15871 0.31741 1.00000
  S1 S 0.66974 0.66974 0.33948 1.00000
  S2 S 0.33026 0.33026 0.66052 1.00000
  Cl1 Cl 0.00000 0.00000 0.00000 1.00000
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