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In6GaSn2

Alexandria ALEX

Alex-ID: agm005652748 · Space group: C2/m (#12)

Basic Information

Formula
In6GaSn2
Alex-ID
agm005652748
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
238.79
ų
Cell a
3.7359
Å
Cell b
6.3745
Å
Cell c
10.8999
Å
α angle
74.90
°
β angle
90.00
°
γ angle
107.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In6GaSn2
In
6.00 · 66.7%
Ga
1.00 · 11.1%
Sn
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0524
eV/atom
Formation energy
0.0524
eV/atom
Corrected total energy
-27.1811
eV
Raw total energy
-27.1811
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.3574
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_707_spg12

Decomposition

In Ga Sn

Computed at

2023-07-12 19:25:53.374619

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: agm005652748).

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 agm005652748
data_agm005652748
_cell_length_a     3.73590
_cell_length_b     6.37450
_cell_length_c     10.89989
_cell_angle_alpha  74.89649
_cell_angle_beta   89.99996
_cell_angle_gamma  107.03974
_cell_volume       238.78610
_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 0.68185 0.36371 0.92116 1.00000
  In2 In 0.31815 0.63629 0.07884 1.00000
  In3 In 0.01411 0.02821 0.15437 1.00000
  In4 In 0.35038 0.70076 0.38491 1.00000
  In5 In 0.98589 0.97179 0.84563 1.00000
  In6 In 0.64962 0.29924 0.61509 1.00000
  Ga1 Ga 0.00000 0.00000 0.50000 1.00000
  Sn1 Sn 0.34333 0.68666 0.69067 1.00000
  Sn2 Sn 0.65667 0.31334 0.30933 1.00000
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