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Li3Sm3InSn2

Alexandria ALEX

Alex-ID: agm036744259 · Space group: P-62m (#189)

Alexandria Database API

Basic Information

Formula
Li3Sm3InSn2
Alex-ID
agm036744259
Elements
4
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
227.94
ų
Cell a
7.5868
Å
Cell b
7.5868
Å
Cell c
4.5727
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3Sm3InSn2
Li
3.00 · 33.3%
Sm
3.00 · 33.3%
In
1.00 · 11.1%
Sn
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0023
eV/atom
Formation energy
-0.5594
eV/atom
Corrected total energy
-35.7217
eV
Raw total energy
-35.7217
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.8560
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D3_46_spg189

Decomposition

Li2SmIn LiSmSn SmIn

Computed at

2024-12-11 01:07:11

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: agm036744259).

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 agm036744259
data_agm036744259
_cell_length_a     7.58675
_cell_length_b     7.58675
_cell_length_c     4.57268
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       227.93649
_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 0.75722 0.00000 0.00000 1.00000
  Li2 Li 0.24278 0.24278 0.00000 1.00000
  Li3 Li 0.00000 0.75722 0.00000 1.00000
  Sm1 Sm 0.00000 0.43287 0.50000 1.00000
  Sm2 Sm 0.56713 0.56713 0.50000 1.00000
  Sm3 Sm 0.43287 0.00000 0.50000 1.00000
  In1 In 0.00000 0.00000 0.50000 1.00000
  Sn1 Sn 0.33333 0.66667 0.00000 1.00000
  Sn2 Sn 0.66667 0.33333 0.00000 1.00000
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