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Sn7SeI12

Alexandria ALEX

Alex-ID: agm005806080 · Space group: R-3 (#148)

Basic Information

Formula
Sn7SeI12
Alex-ID
agm005806080
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
850.41
ų
Cell a
10.0877
Å
Cell b
10.0877
Å
Cell c
10.0877
Å
α angle
107.19
°
β angle
107.19
°
γ angle
107.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sn7SeI12
Sn
7.00 · 35.0%
Se
1.00 · 5.0%
I
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0240
eV/atom
Formation energy
-0.4789
eV/atom
Corrected total energy
-59.6893
eV
Raw total energy
-59.6893
eV

Electronic Structure

Indirect band gap
1.2751
eV
Direct band gap
1.2751
eV
DOS at Fermi level
-0.0011
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB7C12_30_spg148

Decomposition

SnSe SnI2

Computed at

2023-07-16 08:41:15.963153

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: agm005806080).

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 agm005806080
data_agm005806080
_cell_length_a     10.08765
_cell_length_b     10.08765
_cell_length_c     10.08765
_cell_angle_alpha  107.19081
_cell_angle_beta   107.19079
_cell_angle_gamma  107.19078
_cell_volume       850.41293
_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
  Sn1 Sn 0.96436 0.66393 0.89536 1.00000
  Sn2 Sn 0.33607 0.10464 0.03564 1.00000
  Sn3 Sn 0.10464 0.03564 0.33607 1.00000
  Sn4 Sn 0.50000 0.50000 0.50000 1.00000
  Sn5 Sn 0.89536 0.96436 0.66393 1.00000
  Sn6 Sn 0.66393 0.89536 0.96436 1.00000
  Sn7 Sn 0.03564 0.33607 0.10464 1.00000
  Se1 Se 0.00000 0.00000 0.00000 1.00000
  I1 I 0.93031 0.31931 0.77405 1.00000
  I2 I 0.68069 0.22595 0.06969 1.00000
  I3 I 0.45974 0.15180 0.37670 1.00000
  I4 I 0.84820 0.62330 0.54026 1.00000
  I5 I 0.22595 0.06969 0.68069 1.00000
  I6 I 0.62330 0.54026 0.84820 1.00000
  I7 I 0.37670 0.45974 0.15180 1.00000
  I8 I 0.77405 0.93031 0.31931 1.00000
  I9 I 0.15180 0.37670 0.45974 1.00000
  I10 I 0.54026 0.84820 0.62330 1.00000
  I11 I 0.31931 0.77405 0.93031 1.00000
  I12 I 0.06969 0.68069 0.22595 1.00000
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