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K(Sn3Bi)2

Alexandria ALEX

Alex-ID: agm005693174 · Space group: Immm (#71)

Basic Information

Formula
K(Sn3Bi)2
Alex-ID
agm005693174
Elements
3
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
277.71
ų
Cell a
5.4201
Å
Cell b
6.6178
Å
Cell c
8.8433
Å
α angle
111.97
°
β angle
107.80
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K(Sn3Bi)2
K
1.00 · 11.1%
Sn
6.00 · 66.7%
Bi
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1470
eV/atom
Formation energy
0.0327
eV/atom
Corrected total energy
-32.5873
eV
Raw total energy
-32.5873
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.5484
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_715_spg71

Decomposition

KBi2 Sn

Computed at

2023-07-08 08:02:53.806681

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: agm005693174).

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 agm005693174
data_agm005693174
_cell_length_a     5.42013
_cell_length_b     6.61781
_cell_length_c     8.84328
_cell_angle_alpha  111.97310
_cell_angle_beta   107.80284
_cell_angle_gamma  89.99999
_cell_volume       277.71442
_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
  K1 K 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.60389 0.86634 0.20791 1.00000
  Sn2 Sn 0.77073 0.77587 0.55173 1.00000
  Sn3 Sn 0.60389 0.34157 0.20791 1.00000
  Sn4 Sn 0.39611 0.13366 0.79209 1.00000
  Sn5 Sn 0.22927 0.22413 0.44827 1.00000
  Sn6 Sn 0.39611 0.65843 0.79209 1.00000
  Bi1 Bi 0.14863 0.64765 0.29531 1.00000
  Bi2 Bi 0.85137 0.35235 0.70469 1.00000
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