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K5Na2Cd5

Alexandria ALEX

Alex-ID: agm005653369 · Space group: C2/m (#12)

Basic Information

Formula
K5Na2Cd5
Alex-ID
agm005653369
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
460.76
ų
Cell a
5.8449
Å
Cell b
9.4448
Å
Cell c
9.4492
Å
α angle
73.17
°
β angle
71.98
°
γ angle
71.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K5Na2Cd5
K
5.00 · 41.7%
Na
2.00 · 16.7%
Cd
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0601
eV/atom
Formation energy
-0.0181
eV/atom
Corrected total energy
-12.9840
eV
Raw total energy
-12.9840
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.5059
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_123_spg71

Decomposition

K2Cd3 NaCd2 K

Computed at

2023-06-19 04:46:05.252088

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: agm005653369).

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 agm005653369
data_agm005653369
_cell_length_a     5.84493
_cell_length_b     9.44480
_cell_length_c     9.44923
_cell_angle_alpha  73.17495
_cell_angle_beta   71.98411
_cell_angle_gamma  71.97538
_cell_volume       460.76279
_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 0.50000 0.50000 0.50000 1.00000
  K2 K 0.35405 0.33696 0.95494 1.00000
  K3 K 0.35065 0.95801 0.34068 1.00000
  K4 K 0.64935 0.04199 0.65932 1.00000
  K5 K 0.64595 0.66304 0.04506 1.00000
  Na1 Na 0.85835 0.63879 0.64450 1.00000
  Na2 Na 0.14165 0.36121 0.35550 1.00000
  Cd1 Cd 0.99730 0.73647 0.26892 1.00000
  Cd2 Cd 0.21869 0.78023 0.78239 1.00000
  Cd3 Cd 0.78131 0.21977 0.21761 1.00000
  Cd4 Cd 0.00270 0.26353 0.73108 1.00000
  Cd5 Cd 0.00000 0.00000 0.00000 1.00000
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