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SrLiUS3

Alexandria ALEX

Alex-ID: agm005035150 · Space group: P2_1/m (#11)

Basic Information

Formula
SrLiUS3
Alex-ID
agm005035150
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
281.69
ų
Cell a
3.9788
Å
Cell b
8.3918
Å
Cell c
8.6792
Å
α angle
103.58
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrLiUS3
Sr
2.00 · 16.7%
Li
2.00 · 16.7%
U
2.00 · 16.7%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0925
eV/atom
Formation energy
-1.9041
eV/atom
Corrected total energy
-77.3964
eV
Raw total energy
-73.4156
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0436
eV
DOS at Fermi level
7.8039
Total magnetisation
5.8723
μB

Additional Information

Prototype ID

ABCD3_375_spg11

Decomposition

U2S3 Li2S SrS

Computed at

2022-07-06 01:47:53.765834

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: agm005035150).

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 agm005035150
data_agm005035150
_cell_length_a     3.97881
_cell_length_b     8.39176
_cell_length_c     8.67917
_cell_angle_alpha  103.57524
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       281.69432
_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
  Sr1 Sr 0.25000 0.18601 0.23213 1.00000
  Sr2 Sr 0.75000 0.81399 0.76787 1.00000
  Li1 Li 0.25000 0.08476 0.58633 1.00000
  Li2 Li 0.75000 0.91524 0.41367 1.00000
  U1 U 0.25000 0.66546 0.16038 1.00000
  U2 U 0.75000 0.33454 0.83962 1.00000
  S1 S 0.75000 0.89121 0.13511 1.00000
  S2 S 0.25000 0.10879 0.86489 1.00000
  S3 S 0.25000 0.79077 0.48592 1.00000
  S4 S 0.75000 0.20923 0.51408 1.00000
  S5 S 0.75000 0.43612 0.16722 1.00000
  S6 S 0.25000 0.56388 0.83278 1.00000
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