Navigation

HEAS Data Platform · Materials Science Database

Al3In5Sn

Alexandria ALEX

Alex-ID: agm072434841 · Space group: C2/m (#12)

Basic Information

Formula
Al3In5Sn
Alex-ID
agm072434841
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
224.73
ų
Cell a
5.6858
Å
Cell b
5.6904
Å
Cell c
8.0380
Å
α angle
93.36
°
β angle
92.12
°
γ angle
119.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al3In5Sn
Al
3.00 · 33.3%
In
5.00 · 55.6%
Sn
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1542
eV/atom
Formation energy
0.1542
eV/atom
Corrected total energy
-27.7003
eV
Raw total energy
-27.7003
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0359
eV
DOS at Fermi level
2.3128
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_1064_spg191

Decomposition

Al In Sn

Computed at

2024-09-23 12:01:56.232082

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: agm072434841).

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 agm072434841
data_agm072434841
_cell_length_a     5.68576
_cell_length_b     5.69041
_cell_length_c     8.03799
_cell_angle_alpha  93.36318
_cell_angle_beta   92.11881
_cell_angle_gamma  119.75487
_cell_volume       224.73085
_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
  Al1 Al 0.50000 0.00000 0.50000 1.00000
  Al2 Al 0.00000 0.50000 0.50000 1.00000
  Al3 Al 0.50000 0.50000 0.50000 1.00000
  In1 In 0.00000 0.00000 0.50000 1.00000
  In2 In 0.36679 0.70858 0.81770 1.00000
  In3 In 0.63321 0.29142 0.18230 1.00000
  In4 In 0.70255 0.37069 0.81773 1.00000
  In5 In 0.29745 0.62931 0.18227 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
Get direct link