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K2SnBiO

Alexandria ALEX

Alex-ID: agm005000855 · Space group: P2_1/m (#11)

Basic Information

Formula
K2SnBiO
Alex-ID
agm005000855
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
284.58
ų
Cell a
4.2106
Å
Cell b
7.8929
Å
Cell c
9.6243
Å
α angle
117.16
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2SnBiO
K
4.00 · 40.0%
Sn
2.00 · 20.0%
Bi
2.00 · 20.0%
O
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1008
eV/atom
Formation energy
-0.9164
eV/atom
Corrected total energy
-39.2564
eV
Raw total energy
-37.8518
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0202
eV
DOS at Fermi level
2.4509
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1956_spg11

Decomposition

K2Sn2O3 K2SnBi K2SnO2 KBi2

Computed at

2022-07-04 23:18:22.482527

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: agm005000855).

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 agm005000855
data_agm005000855
_cell_length_a     4.21065
_cell_length_b     7.89286
_cell_length_c     9.62433
_cell_angle_alpha  117.16325
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       284.57811
_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 0.75000 0.70020 0.65729 1.00000
  K2 K 0.75000 0.89617 0.08460 1.00000
  K3 K 0.25000 0.29980 0.34271 1.00000
  K4 K 0.25000 0.10383 0.91540 1.00000
  Sn1 Sn 0.25000 0.48157 0.85537 1.00000
  Sn2 Sn 0.75000 0.51843 0.14463 1.00000
  Bi1 Bi 0.25000 0.81368 0.37754 1.00000
  Bi2 Bi 0.75000 0.18632 0.62246 1.00000
  O1 O 0.25000 0.74355 0.86214 1.00000
  O2 O 0.75000 0.25645 0.13786 1.00000
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