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K5Cd

Alexandria ALEX

Alex-ID: agm024988030 · Space group: R-3m (#166)

Basic Information

Formula
K5Cd
Alex-ID
agm024988030
Elements
2
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
780.12
ų
Cell a
13.1794
Å
Cell b
13.1794
Å
Cell c
13.1794
Å
α angle
38.03
°
β angle
38.03
°
γ angle
38.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K5Cd
K
10.00 · 83.3%
Cd
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0671
eV/atom
Formation energy
0.0418
eV/atom
Corrected total energy
-12.3671
eV
Raw total energy
-12.3671
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0411
eV
DOS at Fermi level
8.7875
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_1956_spg166

Decomposition

K2Cd3 K

Computed at

2025-05-16 18:23:16

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: agm024988030).

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 agm024988030
data_agm024988030
_cell_length_a     13.17937
_cell_length_b     13.17937
_cell_length_c     13.17937
_cell_angle_alpha  38.03401
_cell_angle_beta   38.03401
_cell_angle_gamma  38.03401
_cell_volume       780.11629
_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 0.00000 0.00000 0.00000 1.00000
  K2 K 0.14391 0.14391 0.14391 1.00000
  K3 K 0.85609 0.85609 0.85609 1.00000
  K4 K 0.50000 0.50000 0.50000 1.00000
  K5 K 0.06564 0.57321 0.57321 1.00000
  K6 K 0.57321 0.57321 0.06564 1.00000
  K7 K 0.57321 0.06564 0.57321 1.00000
  K8 K 0.93436 0.42679 0.42679 1.00000
  K9 K 0.42679 0.93436 0.42679 1.00000
  K10 K 0.42679 0.42679 0.93436 1.00000
  Cd1 Cd 0.33423 0.33423 0.33423 1.00000
  Cd2 Cd 0.66577 0.66577 0.66577 1.00000
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