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InSn3Bi2

Alexandria ALEX

Alex-ID: agm040970752 · Space group: C2/m (#12)

Basic Information

Formula
InSn3Bi2
Alex-ID
agm040970752
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
359.97
ų
Cell a
5.6410
Å
Cell b
7.0472
Å
Cell c
10.1952
Å
α angle
103.30
°
β angle
89.98
°
γ angle
113.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
InSn3Bi2
In
2.00 · 16.7%
Sn
6.00 · 50.0%
Bi
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0584
eV/atom
Formation energy
0.0584
eV/atom
Corrected total energy
-44.3793
eV
Raw total energy
-44.3793
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0726
eV
DOS at Fermi level
6.5489
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1772_spg15

Decomposition

In Sn Bi

Computed at

2025-04-14 03:04:49

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: agm040970752).

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 agm040970752
data_agm040970752
_cell_length_a     5.64102
_cell_length_b     7.04720
_cell_length_c     10.19525
_cell_angle_alpha  103.30221
_cell_angle_beta   89.98291
_cell_angle_gamma  113.44275
_cell_volume       359.97082
_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 0.88275 0.27075 0.64850 1.00000
  In2 In 0.11725 0.72925 0.35150 1.00000
  Sn1 Sn 0.36869 0.24457 0.80908 1.00000
  Sn2 Sn 0.37850 0.26411 0.15025 1.00000
  Sn3 Sn 0.63131 0.75543 0.19092 1.00000
  Sn4 Sn 0.62150 0.73589 0.84975 1.00000
  Sn5 Sn 0.13311 0.75949 0.69352 1.00000
  Sn6 Sn 0.86689 0.24051 0.30648 1.00000
  Bi1 Bi 0.36868 0.24009 0.47662 1.00000
  Bi2 Bi 0.86547 0.23761 0.97136 1.00000
  Bi3 Bi 0.63132 0.75991 0.52338 1.00000
  Bi4 Bi 0.13453 0.76239 0.02864 1.00000
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