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K2Cd4SnBi3

Alexandria ALEX

Alex-ID: agm004523979 · Space group: P-4m2 (#115)

Basic Information

Formula
K2Cd4SnBi3
Alex-ID
agm004523979
Elements
4
Sites
10
Space group
P-4m2 (#115)
Crystal system
tetragonal
Volume
331.01
ų
Cell a
5.1573
Å
Cell b
5.1573
Å
Cell c
12.4448
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Cd4SnBi3
K
2.00 · 20.0%
Cd
4.00 · 40.0%
Sn
1.00 · 10.0%
Bi
3.00 · 30.0%

Energy & Stability

Energy above hull
0.0107
eV/atom
Formation energy
-0.1918
eV/atom
Corrected total energy
-23.4622
eV
Raw total energy
-23.4622
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.3640
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D4_7_spg115

Decomposition

KCdBi KBi2 Sn Cd

Computed at

2022-06-21 07:12:51.329295

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: agm004523979).

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 agm004523979
data_agm004523979
_cell_length_a     5.15731
_cell_length_b     5.15731
_cell_length_c     12.44483
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       331.00540
_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 0.50000 0.00000 0.25059 1.00000
  K2 K 0.00000 0.50000 0.74941 1.00000
  Cd1 Cd 0.50000 0.50000 0.00000 1.00000
  Cd2 Cd 0.00000 0.00000 0.00000 1.00000
  Cd3 Cd 0.50000 0.00000 0.63036 1.00000
  Cd4 Cd 0.00000 0.50000 0.36964 1.00000
  Sn1 Sn 0.50000 0.50000 0.50000 1.00000
  Bi1 Bi 0.00000 0.00000 0.50000 1.00000
  Bi2 Bi 0.50000 0.00000 0.86704 1.00000
  Bi3 Bi 0.00000 0.50000 0.13296 1.00000
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