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LiCr5S8

Alexandria ALEX

Alex-ID: agm006115724 · Space group: Cm (#8)

Basic Information

Formula
LiCr5S8
Alex-ID
agm006115724
Elements
3
Sites
14
Space group
Cm (#8)
Crystal system
monoclinic
Volume
265.81
ų
Cell a
3.4681
Å
Cell b
8.7708
Å
Cell c
9.2321
Å
α angle
105.20
°
β angle
100.83
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiCr5S8
Li
1.00 · 7.1%
Cr
5.00 · 35.7%
S
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0195
eV/atom
Formation energy
-1.1375
eV/atom
Corrected total energy
-98.9754
eV
Raw total energy
-93.6677
eV

Electronic Structure

Indirect band gap
0.3471
eV
Direct band gap
0.4351
eV
DOS at Fermi level
-0.0027
Total magnetisation
15.0062
μB

Additional Information

Prototype ID

AB5C8_181_spg8

Decomposition

Cr2S3 LiCrS2

Computed at

2023-08-11 04:50:04.373744

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: agm006115724).

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 agm006115724
data_agm006115724
_cell_length_a     3.46806
_cell_length_b     8.77076
_cell_length_c     9.23206
_cell_angle_alpha  105.19679
_cell_angle_beta   100.82599
_cell_angle_gamma  90.00000
_cell_volume       265.81414
_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 0.38985 0.37094 0.77970 1.00000
  Cr1 Cr 0.30439 0.67584 0.60878 1.00000
  Cr2 Cr 0.71123 0.34583 0.42246 1.00000
  Cr3 Cr 0.34902 0.03125 0.69805 1.00000
  Cr4 Cr 0.66563 0.98129 0.33125 1.00000
  Cr5 Cr 0.01028 0.01011 0.02057 1.00000
  S1 S 0.24724 0.16701 0.49449 1.00000
  S2 S 0.76960 0.85099 0.53920 1.00000
  S3 S 0.18158 0.49865 0.36316 1.00000
  S4 S 0.83705 0.52227 0.67410 1.00000
  S5 S 0.09284 0.83988 0.18569 1.00000
  S6 S 0.92266 0.18286 0.84533 1.00000
  S7 S 0.43166 0.86495 0.86333 1.00000
  S8 S 0.58696 0.15814 0.17392 1.00000
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