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Li2SCl

Alexandria ALEX

Alex-ID: agm002848846 · Space group: I-42d (#122)

Basic Information

Formula
Li2SCl
Alex-ID
agm002848846
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
165.27
ų
Cell a
6.0874
Å
Cell b
6.0874
Å
Cell c
6.1984
Å
α angle
60.59
°
β angle
60.59
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2SCl
S
2.00 · 25.0%
Li
4.00 · 50.0%
Cl
2.00 · 25.0%

Energy & Stability

Energy above hull
0.3443
eV/atom
Formation energy
-1.3710
eV/atom
Corrected total energy
-29.3855
eV
Raw total energy
-28.0586
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.7339
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

ABC2_147_spg122

Decomposition

LiS13 Li2S LiCl

Computed at

2017-01-05 06:55:37

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: agm002848846).

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 agm002848846
data_agm002848846
_cell_length_a     6.08738
_cell_length_b     6.08738
_cell_length_c     6.19838
_cell_angle_alpha  60.59061
_cell_angle_beta   60.59061
_cell_angle_gamma  90.00000
_cell_volume       165.27144
_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 0.50000 0.50000 0.00000 1.00000
  S2 S 0.25000 0.75000 0.50000 1.00000
  Li1 Li 0.64271 0.12500 0.25000 1.00000
  Li2 Li 0.10729 0.62500 0.25000 1.00000
  Li3 Li 0.37500 0.35729 0.75000 1.00000
  Li4 Li 0.87500 0.89271 0.75000 1.00000
  Cl1 Cl 0.00000 0.00000 0.00000 1.00000
  Cl2 Cl 0.75000 0.25000 0.50000 1.00000
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