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Li5US6

Alexandria ALEX

Alex-ID: agm003676800 · Space group: C2/m (#12)

Basic Information

Formula
Li5US6
Alex-ID
agm003676800
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
215.10
ų
Cell a
6.4018
Å
Cell b
6.4187
Å
Cell c
6.4127
Å
α angle
59.97
°
β angle
80.40
°
γ angle
70.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li5US6
Li
5.00 · 41.7%
U
1.00 · 8.3%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0567
eV/atom
Formation energy
-1.5164
eV/atom
Corrected total energy
-63.8188
eV
Raw total energy
-59.8381
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.1591
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB5C6_30_spg12

Decomposition

Li4US5 Li2S LiS13

Computed at

2022-04-09 23:04:30.078567

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: agm003676800).

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 agm003676800
data_agm003676800
_cell_length_a     6.40185
_cell_length_b     6.41867
_cell_length_c     6.41268
_cell_angle_alpha  59.96911
_cell_angle_beta   80.40084
_cell_angle_gamma  70.53705
_cell_volume       215.09566
_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 0.50000 0.16602 0.66795 1.00000
  Li2 Li 0.00000 0.33325 0.33351 1.00000
  Li3 Li 0.50000 0.50000 0.00000 1.00000
  Li4 Li 1.00000 0.66675 0.66649 1.00000
  Li5 Li 0.50000 0.83398 0.33205 1.00000
  U1 U 0.00000 0.00000 0.00000 1.00000
  S1 S 0.75112 0.08219 0.32312 1.00000
  S2 S 0.24888 0.59469 0.32312 1.00000
  S3 S 0.24104 0.24315 0.00000 1.00000
  S4 S 0.75896 0.75685 1.00000 1.00000
  S5 S 0.75112 0.40531 0.67688 1.00000
  S6 S 0.24888 0.91781 0.67688 1.00000
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