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K2Sn6Bi

Alexandria ALEX

Alex-ID: agm005665463 · Space group: P-3m1 (#164)

Basic Information

Formula
K2Sn6Bi
Alex-ID
agm005665463
Elements
3
Sites
9
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
295.15
ų
Cell a
6.9092
Å
Cell b
7.0223
Å
Cell c
7.0237
Å
α angle
119.99
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Sn6Bi
K
2.00 · 22.2%
Sn
6.00 · 66.7%
Bi
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0448
eV/atom
Formation energy
-0.1460
eV/atom
Corrected total energy
-31.4163
eV
Raw total energy
-31.4163
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.9240
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_687_spg164

Decomposition

K4Sn23 K4Sn9 KBi2

Computed at

2023-07-12 20:03:16.697206

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: agm005665463).

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 agm005665463
data_agm005665463
_cell_length_a     6.90923
_cell_length_b     7.02228
_cell_length_c     7.02375
_cell_angle_alpha  119.99309
_cell_angle_beta   90.00431
_cell_angle_gamma  90.00000
_cell_volume       295.14629
_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 0.86621 0.66660 0.33321 1.00000
  K2 K 0.13379 0.33340 0.66679 1.00000
  Sn1 Sn 0.34987 0.36555 0.18284 1.00000
  Sn2 Sn 0.34968 0.81717 0.63434 1.00000
  Sn3 Sn 0.34987 0.81729 0.18284 1.00000
  Sn4 Sn 0.65013 0.63445 0.81716 1.00000
  Sn5 Sn 0.65032 0.18283 0.36566 1.00000
  Sn6 Sn 0.65013 0.18271 0.81716 1.00000
  Bi1 Bi 0.00000 0.00000 0.00000 1.00000
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