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K(Na5Cd)2

Alexandria ALEX

Alex-ID: agm003385986 · Space group: Fmmm (#69)

Basic Information

Formula
K(Na5Cd)2
Alex-ID
agm003385986
Elements
3
Sites
13
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
461.47
ų
Cell a
6.5609
Å
Cell b
9.0141
Å
Cell c
8.9968
Å
α angle
82.37
°
β angle
68.62
°
γ angle
68.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K(Na5Cd)2
K
1.00 · 7.7%
Na
10.00 · 76.9%
Cd
2.00 · 15.4%

Energy & Stability

Energy above hull
0.0156
eV/atom
Formation energy
-0.0174
eV/atom
Corrected total energy
-16.3655
eV
Raw total energy
-16.3655
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.2207
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C10_0_spg69

Decomposition

KNa2 K(Na2Cd)4 Na

Computed at

2022-02-12 11:50:37.709631

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: agm003385986).

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 agm003385986
data_agm003385986
_cell_length_a     6.56093
_cell_length_b     9.01413
_cell_length_c     8.99675
_cell_angle_alpha  82.37452
_cell_angle_beta   68.61531
_cell_angle_gamma  68.65857
_cell_volume       461.47267
_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 0.35026 0.63302 0.66647 1.00000
  Na2 Na 0.64974 0.36698 0.33353 1.00000
  Na3 Na 0.98327 0.36698 0.66647 1.00000
  Na4 Na 0.01673 0.63302 0.33353 1.00000
  Na5 Na 0.00000 0.00000 0.50000 1.00000
  Na6 Na 0.50000 0.00000 0.50000 1.00000
  Na7 Na 0.28300 0.22750 0.20650 1.00000
  Na8 Na 0.71700 0.77250 0.79350 1.00000
  Na9 Na 0.51050 0.77250 0.20650 1.00000
  Na10 Na 0.48950 0.22750 0.79350 1.00000
  Cd1 Cd 0.00000 0.50000 0.00000 1.00000
  Cd2 Cd 0.50000 0.50000 0.00000 1.00000
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