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In5(Sn2Bi)2

Alexandria ALEX

Alex-ID: agm005676950 · Space group: C2/m (#12)

Basic Information

Formula
In5(Sn2Bi)2
Alex-ID
agm005676950
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
319.98
ų
Cell a
3.3333
Å
Cell b
8.8107
Å
Cell c
11.6647
Å
α angle
109.11
°
β angle
98.21
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In5(Sn2Bi)2
In
5.00 · 45.5%
Sn
4.00 · 36.4%
Bi
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0643
eV/atom
Formation energy
0.0643
eV/atom
Corrected total energy
-36.9137
eV
Raw total energy
-36.9137
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.0365
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_535_spg12

Decomposition

In Sn Bi

Computed at

2023-06-21 16:57:23.111690

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: agm005676950).

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 agm005676950
data_agm005676950
_cell_length_a     3.33326
_cell_length_b     8.81067
_cell_length_c     11.66472
_cell_angle_alpha  109.10776
_cell_angle_beta   98.21439
_cell_angle_gamma  90.00007
_cell_volume       319.97618
_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 0.13699 0.13896 0.27398 1.00000
  In2 In 0.86301 0.86104 0.72602 1.00000
  In3 In 0.23796 0.83472 0.47592 1.00000
  In4 In 0.50000 0.00000 0.00000 1.00000
  In5 In 0.76204 0.16528 0.52408 1.00000
  Sn1 Sn 0.68984 0.50356 0.37967 1.00000
  Sn2 Sn 0.05640 0.37049 0.11280 1.00000
  Sn3 Sn 0.31016 0.49644 0.62033 1.00000
  Sn4 Sn 0.94360 0.62951 0.88720 1.00000
  Bi1 Bi 0.91000 0.25105 0.81999 1.00000
  Bi2 Bi 0.09000 0.74895 0.18001 1.00000
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