Navigation

HEAS Data Platform · Materials Science Database

K2SnBiH

Alexandria ALEX

Alex-ID: agm082140657 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
K2SnBiH
Alex-ID
agm082140657
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
337.41
ų
Cell a
7.0608
Å
Cell b
4.5596
Å
Cell c
10.7305
Å
α angle
90.00
°
β angle
102.40
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2SnBiH
K
4.00 · 40.0%
Sn
2.00 · 20.0%
Bi
2.00 · 20.0%
H
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.3062
eV/atom
Corrected total energy
-29.7179
eV
Raw total energy
-29.7178
eV

Electronic Structure

Indirect band gap
0.3228
eV
Direct band gap
0.3228
eV
DOS at Fermi level
0.1332
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_28_spg11

Decomposition

K2SnBiH

Computed at

2025-02-27 08:32:31

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: agm082140657).

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 agm082140657
data_agm082140657
_cell_length_a     7.06082
_cell_length_b     4.55958
_cell_length_c     10.73046
_cell_angle_alpha  90.00000
_cell_angle_beta   102.39511
_cell_angle_gamma  90.00000
_cell_volume       337.40803
_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 0.72465 0.25000 0.93665 1.00000
  K2 K 0.27535 0.75000 0.06335 1.00000
  K3 K 0.79921 0.75000 0.56472 1.00000
  K4 K 0.20079 0.25000 0.43528 1.00000
  Sn1 Sn 0.59919 0.25000 0.26618 1.00000
  Sn2 Sn 0.40081 0.75000 0.73382 1.00000
  Bi1 Bi 0.85702 0.75000 0.22119 1.00000
  Bi2 Bi 0.14298 0.25000 0.77881 1.00000
  H1 H 0.66293 0.25000 0.44312 1.00000
  H2 H 0.33707 0.75000 0.55688 1.00000
Get direct link