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In5Sn2Bi5

Alexandria ALEX

Alex-ID: agm005653776 · Space group: C2/m (#12)

Basic Information

Formula
In5Sn2Bi5
Alex-ID
agm005653776
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
358.92
ų
Cell a
6.5242
Å
Cell b
6.5242
Å
Cell c
11.9051
Å
α angle
110.06
°
β angle
110.06
°
γ angle
49.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In5Sn2Bi5
In
5.00 · 41.7%
Sn
2.00 · 16.7%
Bi
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0545
eV/atom
Formation energy
0.0545
eV/atom
Corrected total energy
-40.6043
eV
Raw total energy
-40.6043
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0123
eV
DOS at Fermi level
4.8406
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_28_spg12

Decomposition

In Sn Bi

Computed at

2023-06-19 02:48:33.026493

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: agm005653776).

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 agm005653776
data_agm005653776
_cell_length_a     6.52425
_cell_length_b     6.52422
_cell_length_c     11.90514
_cell_angle_alpha  110.05656
_cell_angle_beta   110.05575
_cell_angle_gamma  49.91943
_cell_volume       358.92389
_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 0.50000 0.50000 0.50000 1.00000
  In2 In 0.26962 0.26962 0.93787 1.00000
  In3 In 0.25320 0.25319 0.24750 1.00000
  In4 In 0.74680 0.74681 0.75250 1.00000
  In5 In 0.73038 0.73038 0.06213 1.00000
  Sn1 Sn 0.02230 0.02230 0.69095 1.00000
  Sn2 Sn 0.97770 0.97770 0.30905 1.00000
  Bi1 Bi 0.78599 0.78599 0.43814 1.00000
  Bi2 Bi 0.48495 0.48494 0.81039 1.00000
  Bi3 Bi 0.51505 0.51506 0.18961 1.00000
  Bi4 Bi 0.21401 0.21401 0.56186 1.00000
  Bi5 Bi 0.00000 0.00000 0.00000 1.00000
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