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In3Sn2

Alexandria ALEX

Alex-ID: agm012198532 · Space group: C2/m (#12)

Basic Information

Formula
In3Sn2
Alex-ID
agm012198532
Elements
2
Sites
5
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
137.47
ų
Cell a
3.3628
Å
Cell b
4.8344
Å
Cell c
8.9103
Å
α angle
105.90
°
β angle
98.88
°
γ angle
90.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In3Sn2
In
3.00 · 60.0%
Sn
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0399
eV/atom
Formation energy
0.0399
eV/atom
Corrected total energy
-16.1149
eV
Raw total energy
-16.1149
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.5420
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_304_spg8

Decomposition

Sn In

Computed at

2025-04-15 18:21:48

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: agm012198532).

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 agm012198532
data_agm012198532
_cell_length_a     3.36284
_cell_length_b     4.83438
_cell_length_c     8.91027
_cell_angle_alpha  105.89625
_cell_angle_beta   98.87630
_cell_angle_gamma  90.34614
_cell_volume       137.47067
_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 0.89176 0.89985 0.80145 1.00000
  In2 In 0.10824 0.10015 0.19855 1.00000
  In3 In 0.50000 0.50000 0.00000 1.00000
  Sn1 Sn 0.28729 0.29742 0.59523 1.00000
  Sn2 Sn 0.71271 0.70258 0.40477 1.00000
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