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Li(US2)4

Alexandria ALEX

Alex-ID: agm097769698 · Space group: P3m1 (#156)

Basic Information

Formula
Li(US2)4
Alex-ID
agm097769698
Elements
3
Sites
13
Space group
P3m1 (#156)
Crystal system
trigonal
Volume
369.15
ų
Cell a
8.0086
Å
Cell b
8.0086
Å
Cell c
6.6459
Å
α angle
89.96
°
β angle
90.04
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li(US2)4
Li
1.00 · 7.7%
U
4.00 · 30.8%
S
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0457
eV/atom
Formation energy
-1.7789
eV/atom
Corrected total energy
-103.2113
eV
Raw total energy
-97.9036
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
14.9882
Total magnetisation
9.0000
μB

Additional Information

Prototype ID

AB4C8_175_spg12

Decomposition

Li2US3 U2S3 US2

Computed at

2025-06-16 15:44:43

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: agm097769698).

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 agm097769698
data_agm097769698
_cell_length_a     8.00859
_cell_length_b     8.00859
_cell_length_c     6.64590
_cell_angle_alpha  89.96178
_cell_angle_beta   90.03822
_cell_angle_gamma  119.99723
_cell_volume       369.15469
_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 0.15423 0.84577 0.41457 1.00000
  U1 U 0.98618 0.51015 0.99846 1.00000
  U2 U 0.98618 0.01382 0.99839 1.00000
  U3 U 0.48741 0.51259 0.02564 1.00000
  U4 U 0.48985 0.01382 0.99846 1.00000
  S1 S 0.82084 0.17916 0.20944 1.00000
  S2 S 0.83563 0.68660 0.22456 1.00000
  S3 S 0.31340 0.16437 0.22456 1.00000
  S4 S 0.31342 0.68658 0.22461 1.00000
  S5 S 0.64909 0.35091 0.79953 1.00000
  S6 S 0.64908 0.83623 0.79951 1.00000
  S7 S 0.16377 0.35092 0.79951 1.00000
  S8 S 0.15400 0.84600 0.78170 1.00000
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