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InSn5

Alexandria ALEX

Alex-ID: agm005546331 · Space group: P-1 (#2)

Basic Information

Formula
InSn5
Alex-ID
agm005546331
Elements
2
Sites
6
Space group
P-1 (#2)
Crystal system
triclinic
Volume
165.56
ų
Cell a
3.3800
Å
Cell b
6.8432
Å
Cell c
7.5271
Å
α angle
100.80
°
β angle
101.44
°
γ angle
96.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
InSn5
In
1.00 · 16.7%
Sn
5.00 · 83.3%

Energy & Stability

Energy above hull
0.0493
eV/atom
Formation energy
0.0493
eV/atom
Corrected total energy
-22.4881
eV
Raw total energy
-22.4881
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.1970
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_655_spg2

Decomposition

Sn In

Computed at

2023-05-29 05:57:28.333222

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: agm005546331).

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 agm005546331
data_agm005546331
_cell_length_a     3.38001
_cell_length_b     6.84318
_cell_length_c     7.52705
_cell_angle_alpha  100.80257
_cell_angle_beta   101.43582
_cell_angle_gamma  96.49898
_cell_volume       165.56428
_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 0.63711 0.77835 0.27756 1.00000
  Sn1 Sn 0.96962 0.94619 0.94437 1.00000
  Sn2 Sn 0.30147 0.11044 0.61254 1.00000
  Sn3 Sn 0.63820 0.27886 0.27808 1.00000
  Sn4 Sn 0.97462 0.44381 0.94244 1.00000
  Sn5 Sn 0.31232 0.60902 0.61169 1.00000
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