Navigation

HEAS Data Platform · Materials Science Database

InGa2Sn

Alexandria ALEX

Alex-ID: agm005110177 · Space group: Cm (#8)

Basic Information

Formula
InGa2Sn
Alex-ID
agm005110177
Elements
3
Sites
4
Space group
Cm (#8)
Crystal system
monoclinic
Volume
101.55
ų
Cell a
4.4173
Å
Cell b
4.4173
Å
Cell c
6.6617
Å
α angle
69.92
°
β angle
69.92
°
γ angle
58.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
InGa2Sn
In
1.00 · 25.0%
Ga
2.00 · 50.0%
Sn
1.00 · 25.0%

Energy & Stability

Energy above hull
0.0806
eV/atom
Formation energy
0.0806
eV/atom
Corrected total energy
-12.5088
eV
Raw total energy
-12.5088
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.5872
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_36_spg160

Decomposition

In Ga Sn

Computed at

2023-03-25 17:26:03.529079

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: agm005110177).

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 agm005110177
data_agm005110177
_cell_length_a     4.41735
_cell_length_b     4.41735
_cell_length_c     6.66167
_cell_angle_alpha  69.91527
_cell_angle_beta   69.91527
_cell_angle_gamma  58.16207
_cell_volume       101.54839
_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 0.67145 0.67145 0.98800 1.00000
  Ga1 Ga 0.08668 0.08668 0.73938 1.00000
  Ga2 Ga 0.24888 0.24888 0.26693 1.00000
  Sn1 Sn 0.49299 0.49299 0.50568 1.00000
Get direct link