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K(Na3Au2)2

Alexandria ALEX

Alex-ID: agm003663310 · Space group: P-6m2 (#187)

Basic Information

Formula
K(Na3Au2)2
Alex-ID
agm003663310
Elements
3
Sites
11
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
299.87
ų
Cell a
4.8359
Å
Cell b
8.4618
Å
Cell c
8.4618
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K(Na3Au2)2
K
1.00 · 9.1%
Na
6.00 · 54.5%
Au
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0321
eV/atom
Formation energy
-0.2596
eV/atom
Corrected total energy
-24.9815
eV
Raw total energy
-24.9815
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.0388
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C6_3_spg187

Decomposition

Na2Au KAu

Computed at

2022-04-08 11:51:38.600359

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: agm003663310).

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 agm003663310
data_agm003663310
_cell_length_a     4.83588
_cell_length_b     8.46180
_cell_length_c     8.46180
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       299.86930
_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
  Na1 Na 0.00000 0.53388 0.06776 1.00000
  Na2 Na 0.50000 0.60627 0.80313 1.00000
  Na3 Na 0.00000 0.53388 0.46612 1.00000
  Na4 Na 0.00000 0.93224 0.46612 1.00000
  Na5 Na 0.50000 0.19687 0.80313 1.00000
  Na6 Na 0.50000 0.19687 0.39374 1.00000
  Au1 Au 0.50000 0.78254 0.56509 1.00000
  Au2 Au 0.50000 0.43491 0.21746 1.00000
  Au3 Au 0.50000 0.78254 0.21746 1.00000
  Au4 Au 0.00000 0.33333 0.66667 1.00000
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