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In3Si3Sn8

Alexandria ALEX

Alex-ID: agm009070194 · Space group: Immm (#71)

Basic Information

Formula
In3Si3Sn8
Alex-ID
agm009070194
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
365.51
ų
Cell a
9.9186
Å
Cell b
9.9186
Å
Cell c
9.9186
Å
α angle
157.31
°
β angle
99.85
°
γ angle
84.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In3Si3Sn8
In
3.00 · 21.4%
Si
3.00 · 21.4%
Sn
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1921
eV/atom
Formation energy
0.1921
eV/atom
Corrected total energy
-53.9111
eV
Raw total energy
-53.9111
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.9240
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_34_spg71

Decomposition

In Si Sn

Computed at

2024-06-01 17:08:29.690232

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: agm009070194).

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 agm009070194
data_agm009070194
_cell_length_a     9.91859
_cell_length_b     9.91859
_cell_length_c     9.91859
_cell_angle_alpha  157.31094
_cell_angle_beta   99.85273
_cell_angle_gamma  84.62189
_cell_volume       365.51335
_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
  In1 In 0.50000 0.00000 0.50000 1.00000
  In2 In 0.72552 0.22552 0.50000 1.00000
  In3 In 0.27448 0.77448 0.50000 1.00000
  Si1 Si 0.00000 0.00000 0.00000 1.00000
  Si2 Si 0.12777 0.50000 0.62777 1.00000
  Si3 Si 0.87223 0.50000 0.37223 1.00000
  Sn1 Sn 0.00572 0.15323 0.85250 1.00000
  Sn2 Sn 0.99428 0.84677 0.14750 1.00000
  Sn3 Sn 0.30073 0.15323 0.14750 1.00000
  Sn4 Sn 0.69927 0.84677 0.85250 1.00000
  Sn5 Sn 0.22460 0.39103 0.83357 1.00000
  Sn6 Sn 0.77540 0.60897 0.16643 1.00000
  Sn7 Sn 0.55745 0.39103 0.16643 1.00000
  Sn8 Sn 0.44255 0.60897 0.83357 1.00000
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