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In2Ga3Sn

Alexandria ALEX

Alex-ID: agm005663367 · Space group: C2/c (#15)

Basic Information

Formula
In2Ga3Sn
Alex-ID
agm005663367
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
281.78
ų
Cell a
5.6625
Å
Cell b
5.6625
Å
Cell c
10.4012
Å
α angle
81.45
°
β angle
81.45
°
γ angle
118.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In2Ga3Sn
In
4.00 · 33.3%
Ga
6.00 · 50.0%
Sn
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0559
eV/atom
Formation energy
0.0559
eV/atom
Corrected total energy
-36.5895
eV
Raw total energy
-36.5895
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0116
eV
DOS at Fermi level
3.5300
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_211_spg22

Decomposition

In Ga Sn

Computed at

2023-08-29 16:45:38.692583

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: agm005663367).

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 agm005663367
data_agm005663367
_cell_length_a     5.66248
_cell_length_b     5.66248
_cell_length_c     10.40121
_cell_angle_alpha  81.45095
_cell_angle_beta   81.45095
_cell_angle_gamma  118.05193
_cell_volume       281.77660
_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 0.94082 0.21178 0.09440 1.00000
  In2 In 0.78822 0.05918 0.40560 1.00000
  In3 In 0.05918 0.78822 0.90560 1.00000
  In4 In 0.21178 0.94082 0.59440 1.00000
  Ga1 Ga 0.26963 0.50341 0.46740 1.00000
  Ga2 Ga 0.49659 0.73037 0.03260 1.00000
  Ga3 Ga 0.73037 0.49659 0.53260 1.00000
  Ga4 Ga 0.50341 0.26963 0.96740 1.00000
  Ga5 Ga 0.56927 0.43073 0.25000 1.00000
  Ga6 Ga 0.43073 0.56927 0.75000 1.00000
  Sn1 Sn 0.16774 0.83226 0.25000 1.00000
  Sn2 Sn 0.83226 0.16774 0.75000 1.00000
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