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Li4S12Cl

Alexandria ALEX

Alex-ID: agm099588239 · Space group: P1 (#1)

Basic Information

Formula
Li4S12Cl
Alex-ID
agm099588239
Elements
3
Sites
17
Space group
P1 (#1)
Crystal system
triclinic
Volume
409.42
ų
Cell a
5.3330
Å
Cell b
8.1742
Å
Cell c
9.4173
Å
α angle
92.71
°
β angle
88.91
°
γ angle
93.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4S12Cl
Li
4.00 · 23.5%
S
12.00 · 70.6%
Cl
1.00 · 5.9%

Energy & Stability

Energy above hull
0.1582
eV/atom
Formation energy
-0.8451
eV/atom
Corrected total energy
-72.8056
eV
Raw total energy
-64.8440
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.8418
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C12_1324_spg1

Decomposition

LiS13 Li2S LiCl

Computed at

2025-04-22 07:05:04

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: agm099588239).

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 agm099588239
data_agm099588239
_cell_length_a     5.33303
_cell_length_b     8.17417
_cell_length_c     9.41727
_cell_angle_alpha  92.70744
_cell_angle_beta   88.91168
_cell_angle_gamma  93.07566
_cell_volume       409.42288
_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
  Li1 Li 0.02734 0.02840 0.02813 1.00000
  Li2 Li 0.10122 0.56631 0.83553 1.00000
  Li3 Li 0.95789 0.95525 0.51139 1.00000
  Li4 Li 0.14602 0.41451 0.36183 1.00000
  S1 S 0.57187 0.30231 0.86144 1.00000
  S2 S 0.24955 0.72866 0.04356 1.00000
  S3 S 0.57665 0.32954 0.64146 1.00000
  S4 S 0.47363 0.01449 0.56006 1.00000
  S5 S 0.73581 0.75627 0.23916 1.00000
  S6 S 0.42787 0.59616 0.17931 1.00000
  S7 S 0.41360 0.91206 0.74534 1.00000
  S8 S 0.30176 0.47711 0.60339 1.00000
  S9 S 0.00288 0.13429 0.28879 1.00000
  S10 S 0.91069 0.66895 0.40182 1.00000
  S11 S 0.93538 0.29407 0.91324 1.00000
  S12 S 0.03214 0.87317 0.77659 1.00000
  Cl1 Cl 0.63568 0.19845 0.25897 1.00000
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