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K2Cd2Bi5

Alexandria ALEX

Alex-ID: agm009668679 · Space group: C2/m (#12)

Basic Information

Formula
K2Cd2Bi5
Alex-ID
agm009668679
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
329.55
ų
Cell a
8.0118
Å
Cell b
8.0118
Å
Cell c
9.2783
Å
α angle
51.09
°
β angle
51.09
°
γ angle
50.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Cd2Bi5
K
2.00 · 22.2%
Cd
2.00 · 22.2%
Bi
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0955
eV/atom
Formation energy
-0.1333
eV/atom
Corrected total energy
-24.6556
eV
Raw total energy
-24.6556
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.2554
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_370_spg12

Decomposition

KBi2 Bi Cd

Computed at

2024-03-10 23:33:02.236540

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: agm009668679).

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 agm009668679
data_agm009668679
_cell_length_a     8.01178
_cell_length_b     8.01178
_cell_length_c     9.27828
_cell_angle_alpha  51.09206
_cell_angle_beta   51.09206
_cell_angle_gamma  50.17964
_cell_volume       329.55052
_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 0.29788 0.29788 0.75921 1.00000
  K2 K 0.70212 0.70212 0.24079 1.00000
  Cd1 Cd 0.24458 0.24458 0.41266 1.00000
  Cd2 Cd 0.75542 0.75542 0.58734 1.00000
  Bi1 Bi 0.00000 0.00000 0.50000 1.00000
  Bi2 Bi 0.22864 0.73592 0.19354 1.00000
  Bi3 Bi 0.73592 0.22864 0.19354 1.00000
  Bi4 Bi 0.77136 0.26408 0.80646 1.00000
  Bi5 Bi 0.26408 0.77136 0.80646 1.00000
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