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K(NaCd2)2

Alexandria ALEX

Alex-ID: agm003465136 · Space group: I4/mmm (#139)

Basic Information

Formula
K(NaCd2)2
Alex-ID
agm003465136
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
203.09
ų
Cell a
6.1291
Å
Cell b
6.5213
Å
Cell c
6.5213
Å
α angle
77.24
°
β angle
61.97
°
γ angle
61.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K(NaCd2)2
K
1.00 · 14.3%
Na
2.00 · 28.6%
Cd
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0367
eV/atom
Formation energy
-0.0757
eV/atom
Corrected total energy
-7.9643
eV
Raw total energy
-7.9643
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.8105
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_1226_spg139

Decomposition

NaCd2 K

Computed at

2022-02-18 02:11:14.725832

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: agm003465136).

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 agm003465136
data_agm003465136
_cell_length_a     6.12914
_cell_length_b     6.52129
_cell_length_c     6.52129
_cell_angle_alpha  77.24177
_cell_angle_beta   61.97002
_cell_angle_gamma  61.97002
_cell_volume       203.09286
_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
  Na1 Na 0.75000 0.50000 0.50000 1.00000
  Na2 Na 0.25000 0.50000 0.50000 1.00000
  Cd1 Cd 0.68647 0.00000 0.62707 1.00000
  Cd2 Cd 0.31353 0.00000 0.37293 1.00000
  Cd3 Cd 0.31353 0.37293 0.00000 1.00000
  Cd4 Cd 0.68647 0.62707 0.00000 1.00000
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