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Sm2SnI2

Alexandria ALEX

Alex-ID: agm002243451 · Space group: R-3m (#166)

Basic Information

Formula
Sm2SnI2
Alex-ID
agm002243451
Elements
3
Sites
5
Space group
R-3m (#166)
Crystal system
trigonal
Volume
197.62
ų
Cell a
4.4627
Å
Cell b
4.4607
Å
Cell c
11.7504
Å
α angle
79.04
°
β angle
79.05
°
γ angle
59.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2SnI2
I
2.00 · 40.0%
Sn
1.00 · 20.0%
Sm
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.1253
eV/atom
Corrected total energy
-22.1768
eV
Raw total energy
-22.1768
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2891
eV
DOS at Fermi level
1.3889
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_46_spg166

Decomposition

Sm2SnI2

Computed at

2023-03-26 21:33:57.375377

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: agm002243451).

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 agm002243451
data_agm002243451
_cell_length_a     4.46273
_cell_length_b     4.46069
_cell_length_c     11.75038
_cell_angle_alpha  79.03521
_cell_angle_beta   79.04855
_cell_angle_gamma  59.99072
_cell_volume       197.61667
_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
  I1 I 0.22558 0.22533 0.32332 1.00000
  I2 I 0.77442 0.77470 0.67668 1.00000
  Sn1 Sn 1.00000 1.00000 0.00000 1.00000
  Sm1 Sm 0.61541 0.61583 0.15307 1.00000
  Sm2 Sm 0.38458 0.38415 0.84693 1.00000
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