Navigation

HEAS Data Platform · Materials Science Database

K12Na6Pd

Alexandria ALEX

Alex-ID: agm006113833 · Space group: R-3m (#166)

Basic Information

Formula
K12Na6Pd
Alex-ID
agm006113833
Elements
3
Sites
19
Space group
R-3m (#166)
Crystal system
trigonal
Volume
1,078.52
ų
Cell a
10.4573
Å
Cell b
10.4573
Å
Cell c
10.4573
Å
α angle
78.07
°
β angle
78.07
°
γ angle
78.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K12Na6Pd
K
12.00 · 63.2%
Na
6.00 · 31.6%
Pd
1.00 · 5.3%

Energy & Stability

Energy above hull
0.0518
eV/atom
Formation energy
0.0354
eV/atom
Corrected total energy
-25.6616
eV
Raw total energy
-25.6616
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0182
eV
DOS at Fermi level
13.8463
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C12_52_spg166

Decomposition

KNa2 Na2Pd K

Computed at

2023-08-26 01:00:22.237057

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: agm006113833).

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 agm006113833
data_agm006113833
_cell_length_a     10.45734
_cell_length_b     10.45734
_cell_length_c     10.45734
_cell_angle_alpha  78.06976
_cell_angle_beta   78.06975
_cell_angle_gamma  78.06977
_cell_volume       1078.52062
_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 0.53697 0.19281 0.53694 1.00000
  K2 K 0.19281 0.53694 0.53697 1.00000
  K3 K 0.53694 0.53697 0.19281 1.00000
  K4 K 0.46303 0.80719 0.46306 1.00000
  K5 K 0.80719 0.46306 0.46303 1.00000
  K6 K 0.46306 0.46303 0.80719 1.00000
  K7 K 0.49995 0.13222 0.13219 1.00000
  K8 K 0.86781 0.50005 0.86778 1.00000
  K9 K 0.86778 0.86781 0.50005 1.00000
  K10 K 0.50005 0.86778 0.86781 1.00000
  K11 K 0.13219 0.49995 0.13222 1.00000
  K12 K 0.13222 0.13219 0.49995 1.00000
  Na1 Na 0.17965 0.88205 0.17970 1.00000
  Na2 Na 0.11795 0.82030 0.82035 1.00000
  Na3 Na 0.82030 0.82035 0.11795 1.00000
  Na4 Na 0.82035 0.11795 0.82030 1.00000
  Na5 Na 0.88205 0.17970 0.17965 1.00000
  Na6 Na 0.17970 0.17965 0.88205 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
Get direct link