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Li5US5

Alexandria ALEX

Alex-ID: agm003673390 · Space group: C2/m (#12)

Basic Information

Formula
Li5US5
Alex-ID
agm003673390
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
221.30
ų
Cell a
5.2597
Å
Cell b
6.6128
Å
Cell c
7.3680
Å
α angle
108.06
°
β angle
90.00
°
γ angle
113.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li5US5
Li
5.00 · 45.5%
U
1.00 · 9.1%
S
5.00 · 45.5%

Energy & Stability

Energy above hull
0.0194
eV/atom
Formation energy
-1.6265
eV/atom
Corrected total energy
-59.3865
eV
Raw total energy
-56.0692
eV

Electronic Structure

Indirect band gap
0.3513
eV
Direct band gap
0.3955
eV
DOS at Fermi level
1.6208
Total magnetisation
1.0007
μB

Additional Information

Prototype ID

AB5C5_0_spg12

Decomposition

Li3US4 Li2S

Computed at

2022-04-09 14:21:32.408768

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: agm003673390).

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 agm003673390
data_agm003673390
_cell_length_a     5.25966
_cell_length_b     6.61275
_cell_length_c     7.36797
_cell_angle_alpha  108.05714
_cell_angle_beta   90.00000
_cell_angle_gamma  113.43390
_cell_volume       221.30369
_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 0.69368 0.38736 0.32184 1.00000
  Li2 Li 0.69016 0.38032 0.86745 1.00000
  Li3 Li 0.00000 0.00000 0.50000 1.00000
  Li4 Li 0.30984 0.61968 0.13255 1.00000
  Li5 Li 0.30632 0.61264 0.67816 1.00000
  U1 U 0.00000 0.00000 0.00000 1.00000
  S1 S 0.84996 0.69992 0.18117 1.00000
  S2 S 0.83220 0.66439 0.67169 1.00000
  S3 S 0.50000 0.00000 0.00000 1.00000
  S4 S 0.16780 0.33561 0.32831 1.00000
  S5 S 0.15004 0.30008 0.81883 1.00000
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