Navigation

HEAS Data Platform · Materials Science Database

K5Na

Alexandria ALEX

Alex-ID: agm024308618 · Space group: C2/m (#12)

Basic Information

Formula
K5Na
Alex-ID
agm024308618
Elements
2
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
840.37
ų
Cell a
8.8232
Å
Cell b
8.8232
Å
Cell c
14.0603
Å
α angle
68.59
°
β angle
111.41
°
γ angle
122.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K5Na
K
10.00 · 83.3%
Na
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0539
eV/atom
Formation energy
0.0535
eV/atom
Corrected total energy
-13.0179
eV
Raw total energy
-13.0179
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0110
eV
DOS at Fermi level
9.0553
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_1956_spg166

Decomposition

KNa2 K

Computed at

2025-05-17 04:46:24

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: agm024308618).

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 agm024308618
data_agm024308618
_cell_length_a     8.82317
_cell_length_b     8.82317
_cell_length_c     14.06026
_cell_angle_alpha  68.58534
_cell_angle_beta   111.41466
_cell_angle_gamma  122.37173
_cell_volume       840.37346
_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
  K2 K 0.12985 0.87015 0.42128 1.00000
  K3 K 0.87015 0.12985 0.57872 1.00000
  K4 K 0.50000 0.50000 0.50000 1.00000
  K5 K 0.07314 0.42502 0.20300 1.00000
  K6 K 0.57498 0.92686 0.20300 1.00000
  K7 K 0.61180 0.38820 0.27560 1.00000
  K8 K 0.92686 0.57498 0.79700 1.00000
  K9 K 0.38820 0.61180 0.72440 1.00000
  K10 K 0.42502 0.07314 0.79700 1.00000
  Na1 Na 0.38998 0.61002 0.00559 1.00000
  Na2 Na 0.61002 0.38998 0.99441 1.00000
Get direct link