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Al2InSn4

Alexandria ALEX

Alex-ID: agm096501636 · Space group: Cm (#8)

Basic Information

Formula
Al2InSn4
Alex-ID
agm096501636
Elements
3
Sites
7
Space group
Cm (#8)
Crystal system
monoclinic
Volume
181.88
ų
Cell a
4.4024
Å
Cell b
4.3790
Å
Cell c
10.1977
Å
α angle
85.80
°
β angle
102.42
°
γ angle
73.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al2InSn4
Al
2.00 · 28.6%
In
1.00 · 14.3%
Sn
4.00 · 57.1%

Energy & Stability

Energy above hull
0.1164
eV/atom
Formation energy
0.1164
eV/atom
Corrected total energy
-25.4570
eV
Raw total energy
-25.4570
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.2241
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_3529_spg2

Decomposition

Al In Sn

Computed at

2025-04-10 14:03:21

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: agm096501636).

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 agm096501636
data_agm096501636
_cell_length_a     4.40238
_cell_length_b     4.37898
_cell_length_c     10.19773
_cell_angle_alpha  85.79541
_cell_angle_beta   102.41865
_cell_angle_gamma  73.22446
_cell_volume       181.88350
_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 0.71989 0.00499 0.78679 1.00000
  Al2 Al 0.53224 0.09657 0.50672 1.00000
  In1 In 0.12608 0.14156 0.05769 1.00000
  Sn1 Sn 0.62029 0.45062 0.23498 1.00000
  Sn2 Sn 0.99527 0.42777 0.64055 1.00000
  Sn3 Sn 0.09020 0.78057 0.38004 1.00000
  Sn4 Sn 0.41604 0.59793 0.89323 1.00000
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