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K6NaCd

Alexandria ALEX

Alex-ID: agm005759839 · Space group: Amm2 (#38)

Alexandria Database API

Basic Information

Formula
K6NaCd
Alex-ID
agm005759839
Elements
3
Sites
8
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
483.78
ų
Cell a
4.8729
Å
Cell b
9.9806
Å
Cell c
9.9806
Å
α angle
94.69
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K6NaCd
K
6.00 · 75.0%
Na
1.00 · 12.5%
Cd
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0435
eV/atom
Formation energy
0.0182
eV/atom
Corrected total energy
-8.7099
eV
Raw total energy
-8.7099
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.5014
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_843_spg38

Decomposition

K(Na2Cd)4 NaCd2 K

Computed at

2023-07-25 00:10:14.761050

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: agm005759839).

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 agm005759839
data_agm005759839
_cell_length_a     4.87289
_cell_length_b     9.98059
_cell_length_c     9.98057
_cell_angle_alpha  94.68552
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       483.77649
_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 0.56521 0.79962 1.00000
  K2 K 0.00000 0.20038 0.43478 1.00000
  K3 K 0.00000 0.63331 0.36665 1.00000
  K4 K 0.50000 0.90945 0.63524 1.00000
  K5 K 0.50000 0.36475 0.09055 1.00000
  K6 K 0.50000 0.89815 0.10185 1.00000
  Na1 Na 0.00000 0.13817 0.86183 1.00000
  Cd1 Cd 0.50000 0.29051 0.70949 1.00000
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