Navigation

HEAS Data Platform · Materials Science Database

K4Na8Zn

Alexandria ALEX

Alex-ID: agm097896801 · Space group: P6/mmm (#191)

Basic Information

Formula
K4Na8Zn
Alex-ID
agm097896801
Elements
3
Sites
13
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
669.20
ų
Cell a
11.3694
Å
Cell b
11.3694
Å
Cell c
5.9780
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K4Na8Zn
K
4.00 · 30.8%
Na
8.00 · 61.5%
Zn
1.00 · 7.7%

Energy & Stability

Energy above hull
0.1275
eV/atom
Formation energy
0.1200
eV/atom
Corrected total energy
-14.6791
eV
Raw total energy
-14.6791
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.0123
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_791_spg191

Decomposition

NaZn2 K KNa2

Computed at

2025-06-16 22:58:52

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: agm097896801).

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 agm097896801
data_agm097896801
_cell_length_a     11.36939
_cell_length_b     11.36939
_cell_length_c     5.97797
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       669.20424
_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 0.00000 0.50000 0.00000 1.00000
  K3 K 0.50000 0.00000 0.00000 1.00000
  K4 K 0.50000 0.50000 0.00000 1.00000
  Na1 Na 0.16403 0.32805 0.50000 1.00000
  Na2 Na 0.16403 0.83597 0.50000 1.00000
  Na3 Na 0.66667 0.33333 0.50000 1.00000
  Na4 Na 0.67195 0.83597 0.50000 1.00000
  Na5 Na 0.32805 0.16403 0.50000 1.00000
  Na6 Na 0.33333 0.66667 0.50000 1.00000
  Na7 Na 0.83597 0.16403 0.50000 1.00000
  Na8 Na 0.83597 0.67195 0.50000 1.00000
  Zn1 Zn 0.00000 0.00000 0.50000 1.00000
Get direct link