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LiScUS3

Alexandria ALEX

Alex-ID: agm005035119 · Space group: P2_1/m (#11)

Basic Information

Formula
LiScUS3
Alex-ID
agm005035119
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
227.65
ų
Cell a
3.6669
Å
Cell b
7.7644
Å
Cell c
8.2659
Å
α angle
104.69
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiScUS3
Li
2.00 · 16.7%
Sc
2.00 · 16.7%
U
2.00 · 16.7%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1559
eV/atom
Formation energy
-1.8144
eV/atom
Corrected total energy
-85.6050
eV
Raw total energy
-81.6242
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
14.5182
Total magnetisation
5.9378
μB

Additional Information

Prototype ID

ABCD3_406_spg11

Decomposition

LiScS2 US

Computed at

2022-07-06 01:47:57.583741

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: agm005035119).

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 agm005035119
data_agm005035119
_cell_length_a     3.66685
_cell_length_b     7.76437
_cell_length_c     8.26594
_cell_angle_alpha  104.68801
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       227.64751
_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 0.25000 0.09304 0.58417 1.00000
  Li2 Li 0.75000 0.90696 0.41583 1.00000
  Sc1 Sc 0.25000 0.66406 0.15462 1.00000
  Sc2 Sc 0.75000 0.33594 0.84538 1.00000
  U1 U 0.25000 0.18488 0.21470 1.00000
  U2 U 0.75000 0.81512 0.78530 1.00000
  S1 S 0.75000 0.89831 0.13447 1.00000
  S2 S 0.25000 0.10169 0.86553 1.00000
  S3 S 0.25000 0.77066 0.50496 1.00000
  S4 S 0.75000 0.22934 0.49504 1.00000
  S5 S 0.75000 0.43778 0.17110 1.00000
  S6 S 0.25000 0.56222 0.82890 1.00000
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