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K2NaCd6

Alexandria ALEX

Alex-ID: agm005693022 · Space group: P6/mmm (#191)

Basic Information

Formula
K2NaCd6
Alex-ID
agm005693022
Elements
3
Sites
9
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
263.25
ų
Cell a
3.5649
Å
Cell b
9.2343
Å
Cell c
9.2343
Å
α angle
60.00
°
β angle
89.99
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2NaCd6
K
2.00 · 22.2%
Na
1.00 · 11.1%
Cd
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0581
eV/atom
Formation energy
-0.0511
eV/atom
Corrected total energy
-9.5248
eV
Raw total energy
-9.5248
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.9255
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_735_spg191

Decomposition

NaCd2 KCd2

Computed at

2023-07-12 21:35:48.956673

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: agm005693022).

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 agm005693022
data_agm005693022
_cell_length_a     3.56491
_cell_length_b     9.23429
_cell_length_c     9.23429
_cell_angle_alpha  59.99771
_cell_angle_beta   89.98843
_cell_angle_gamma  89.98843
_cell_volume       263.25461
_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 0.00002 0.33331 0.33331 1.00000
  K2 K 0.99998 0.66669 0.66669 1.00000
  Na1 Na 0.00000 0.00000 0.00000 1.00000
  Cd1 Cd 0.49898 0.67579 0.00008 1.00000
  Cd2 Cd 0.50102 0.99992 0.32421 1.00000
  Cd3 Cd 0.50102 0.32421 0.99992 1.00000
  Cd4 Cd 0.50000 0.67559 0.32441 1.00000
  Cd5 Cd 0.49898 0.00008 0.67579 1.00000
  Cd6 Cd 0.50000 0.32441 0.67559 1.00000
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