SmIn(SnSe2)3

Alexandria ALEX

Alex-ID: agm071548874 · Space group: P4_332 (#212)

Alexandria Database API

Basic Information

Formula

SmIn(SnSe2)3

Alex-ID

agm071548874

Elements

Sites

Space group

P4_332 (#212)

Crystal system

cubic

Volume

1,578.68

Å³

Cell a

11.6439

Cell b

11.6439

Cell c

11.6439

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

SmIn(SnSe2)3

4.00 · 9.1%

12.00 · 27.3%

24.00 · 54.5%

Energy & Stability

Energy above hull

0.0664

eV/atom

Formation energy

-0.7172

eV/atom

Corrected total energy

-193.3358

Raw total energy

-193.3358

Electronic Structure

Indirect band gap

0.5635

Direct band gap

0.8160

DOS at Fermi level

-0.3959

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

ABC3D6_57_spg198

Decomposition

In2Se3 Sm2Se3 SnSe

Computed at

2024-09-10 12:15:56.233641

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: agm071548874).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm071548874
data_agm071548874
_cell_length_a     11.64390
_cell_length_b     11.64390
_cell_length_c     11.64390
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1578.68453
_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
  Sm1 Sm 0.62500 0.62500 0.62500 1.00000
  Sm2 Sm 0.87500 0.37500 0.12500 1.00000
  Sm3 Sm 0.37500 0.12500 0.87500 1.00000
  Sm4 Sm 0.12500 0.87500 0.37500 1.00000
  In1 In 0.12500 0.12500 0.12500 1.00000
  In2 In 0.37500 0.87500 0.62500 1.00000
  In3 In 0.87500 0.62500 0.37500 1.00000
  In4 In 0.62500 0.37500 0.87500 1.00000
  Sn1 Sn 0.62500 0.12900 0.12100 1.00000
  Sn2 Sn 0.87500 0.87100 0.62100 1.00000
  Sn3 Sn 0.37500 0.62900 0.37900 1.00000
  Sn4 Sn 0.12500 0.37100 0.87900 1.00000
  Sn5 Sn 0.12100 0.62500 0.12900 1.00000
  Sn6 Sn 0.62100 0.87500 0.87100 1.00000
  Sn7 Sn 0.37900 0.37500 0.62900 1.00000
  Sn8 Sn 0.87900 0.12500 0.37100 1.00000
  Sn9 Sn 0.12900 0.12100 0.62500 1.00000
  Sn10 Sn 0.87100 0.62100 0.87500 1.00000
  Sn11 Sn 0.62900 0.37900 0.37500 1.00000
  Sn12 Sn 0.37100 0.87900 0.12500 1.00000
  Se1 Se 0.38784 0.87046 0.86748 1.00000
  Se2 Se 0.11216 0.12954 0.36748 1.00000
  Se3 Se 0.61216 0.37046 0.63252 1.00000
  Se4 Se 0.88784 0.62954 0.13252 1.00000
  Se5 Se 0.86748 0.38784 0.87046 1.00000
  Se6 Se 0.36748 0.11216 0.12954 1.00000
  Se7 Se 0.63252 0.61216 0.37046 1.00000
  Se8 Se 0.13252 0.88784 0.62954 1.00000
  Se9 Se 0.87046 0.86748 0.38784 1.00000
  Se10 Se 0.12954 0.36748 0.11216 1.00000
  Se11 Se 0.37046 0.63252 0.61216 1.00000
  Se12 Se 0.62954 0.13252 0.88784 1.00000
  Se13 Se 0.12046 0.13784 0.88252 1.00000
  Se14 Se 0.37954 0.86216 0.38252 1.00000
  Se15 Se 0.62046 0.36216 0.11748 1.00000
  Se16 Se 0.87954 0.63784 0.61748 1.00000
  Se17 Se 0.63784 0.61748 0.87954 1.00000
  Se18 Se 0.36216 0.11748 0.62046 1.00000
  Se19 Se 0.86216 0.38252 0.37954 1.00000
  Se20 Se 0.13784 0.88252 0.12046 1.00000
  Se21 Se 0.11748 0.62046 0.36216 1.00000
  Se22 Se 0.61748 0.87954 0.63784 1.00000
  Se23 Se 0.88252 0.12046 0.13784 1.00000
  Se24 Se 0.38252 0.37954 0.86216 1.00000

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