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MgSn3I8

Alexandria ALEX

Alex-ID: agm005996761 · Space group: C222 (#21)

Basic Information

Formula
MgSn3I8
Alex-ID
agm005996761
Elements
3
Sites
12
Space group
C222 (#21)
Crystal system
orthorhombic
Volume
521.82
ų
Cell a
7.8823
Å
Cell b
7.8823
Å
Cell c
8.9522
Å
α angle
90.00
°
β angle
90.00
°
γ angle
110.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgSn3I8
Mg
1.00 · 8.3%
Sn
3.00 · 25.0%
I
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0252
eV/atom
Formation energy
-0.6188
eV/atom
Corrected total energy
-33.4302
eV
Raw total energy
-33.4302
eV

Electronic Structure

Indirect band gap
1.2299
eV
Direct band gap
1.2501
eV
DOS at Fermi level
-0.0008
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C8_365_spg21

Decomposition

SnI2 MgI2

Computed at

2023-09-08 10:52:20.262606

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: agm005996761).

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 agm005996761
data_agm005996761
_cell_length_a     7.88227
_cell_length_b     7.88227
_cell_length_c     8.95221
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  110.25094
_cell_volume       521.82155
_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
  Mg1 Mg 0.50000 0.50000 0.50000 1.00000
  Sn1 Sn 0.00000 0.50000 0.25202 1.00000
  Sn2 Sn 0.50000 0.50000 0.00000 1.00000
  Sn3 Sn 0.50000 0.00000 0.74798 1.00000
  I1 I 0.72772 0.27228 0.50000 1.00000
  I2 I 0.74904 0.25096 0.00000 1.00000
  I3 I 0.73409 0.74086 0.73211 1.00000
  I4 I 0.74086 0.73409 0.26789 1.00000
  I5 I 0.25914 0.26591 0.26789 1.00000
  I6 I 0.26591 0.25914 0.73211 1.00000
  I7 I 0.25096 0.74904 0.00000 1.00000
  I8 I 0.27228 0.72772 0.50000 1.00000
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