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Li2SmS2

Alexandria ALEX

Alex-ID: agm003407151 · Space group: R-3m (#166)

Basic Information

Formula
Li2SmS2
Alex-ID
agm003407151
Elements
3
Sites
5
Space group
R-3m (#166)
Crystal system
trigonal
Volume
102.59
ų
Cell a
3.9152
Å
Cell b
3.9152
Å
Cell c
8.0521
Å
α angle
75.93
°
β angle
75.93
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2SmS2
Li
2.00 · 40.0%
Sm
1.00 · 20.0%
S
2.00 · 40.0%

Energy & Stability

Energy above hull
0.1530
eV/atom
Formation energy
-1.7206
eV/atom
Corrected total energy
-25.4088
eV
Raw total energy
-24.0819
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.8680
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_1757_spg12

Decomposition

Li2S SmS

Computed at

2022-02-11 02:11:43.697381

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: agm003407151).

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 agm003407151
data_agm003407151
_cell_length_a     3.91516
_cell_length_b     3.91516
_cell_length_c     8.05208
_cell_angle_alpha  75.92955
_cell_angle_beta   75.92955
_cell_angle_gamma  60.00000
_cell_volume       102.59184
_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 0.22504 0.22504 0.32487 1.00000
  Li2 Li 0.77496 0.77496 0.67513 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  S1 S 0.59011 0.59011 0.22966 1.00000
  S2 S 0.40989 0.40989 0.77034 1.00000
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