Navigation

HEAS Data Platform · Materials Science Database

K12Na5Au2

Alexandria ALEX

Alex-ID: agm005653110 · Space group: C2/m (#12)

Basic Information

Formula
K12Na5Au2
Alex-ID
agm005653110
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
1,023.61
ų
Cell a
10.3249
Å
Cell b
10.9461
Å
Cell c
10.2895
Å
α angle
93.02
°
β angle
90.00
°
γ angle
118.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K12Na5Au2
K
12.00 · 63.2%
Na
5.00 · 26.3%
Au
2.00 · 10.5%

Energy & Stability

Energy above hull
0.0734
eV/atom
Formation energy
-0.0159
eV/atom
Corrected total energy
-26.6776
eV
Raw total energy
-26.6776
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.9317
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_50_spg12

Decomposition

KNa2 Na2Au K

Computed at

2023-06-26 01:11:54.437740

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: agm005653110).

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 agm005653110
data_agm005653110
_cell_length_a     10.32493
_cell_length_b     10.94614
_cell_length_c     10.28948
_cell_angle_alpha  93.02059
_cell_angle_beta   90.00000
_cell_angle_gamma  118.13980
_cell_volume       1023.61043
_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 0.04851 0.09702 0.16078 1.00000
  K2 K 0.96515 0.31618 0.87089 1.00000
  K3 K 0.35103 0.31618 0.87089 1.00000
  K4 K 0.86662 0.29415 0.42169 1.00000
  K5 K 0.42753 0.29415 0.42169 1.00000
  K6 K 0.53011 0.06021 0.73690 1.00000
  K7 K 0.46989 0.93979 0.26310 1.00000
  K8 K 0.13338 0.70585 0.57831 1.00000
  K9 K 0.57247 0.70585 0.57831 1.00000
  K10 K 0.03485 0.68382 0.12911 1.00000
  K11 K 0.64897 0.68382 0.12911 1.00000
  K12 K 0.95149 0.90298 0.83922 1.00000
  Na1 Na 0.74625 0.49250 0.75488 1.00000
  Na2 Na 0.61974 0.23948 0.06921 1.00000
  Na3 Na 0.00000 0.00000 0.50000 1.00000
  Na4 Na 0.38026 0.76052 0.93079 1.00000
  Na5 Na 0.25375 0.50750 0.24512 1.00000
  Au1 Au 0.29522 1.00000 1.00000 1.00000
  Au2 Au 0.70478 0.00000 0.00000 1.00000
Get direct link