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K(Na2Au)4

Alexandria ALEX

Alex-ID: agm097911042 · Space group: Pm (#6)

Basic Information

Formula
K(Na2Au)4
Alex-ID
agm097911042
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
349.32
ų
Cell a
7.7790
Å
Cell b
4.8275
Å
Cell c
9.5844
Å
α angle
90.00
°
β angle
103.94
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K(Na2Au)4
K
1.00 · 7.7%
Na
8.00 · 61.5%
Au
4.00 · 30.8%

Energy & Stability

Energy above hull
0.0579
eV/atom
Formation energy
-0.2025
eV/atom
Corrected total energy
-27.3970
eV
Raw total energy
-27.3970
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.7998
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_2249_spg6

Decomposition

Na2Au K

Computed at

2025-06-16 23:55:02

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: agm097911042).

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 agm097911042
data_agm097911042
_cell_length_a     7.77900
_cell_length_b     4.82753
_cell_length_c     9.58441
_cell_angle_alpha  90.00000
_cell_angle_beta   103.94373
_cell_angle_gamma  90.00000
_cell_volume       349.32097
_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 0.84943 0.50000 0.86727 1.00000
  Na1 Na 0.93604 0.00000 0.38370 1.00000
  Na2 Na 0.47619 0.00000 0.23637 1.00000
  Na3 Na 0.14934 0.00000 0.75331 1.00000
  Na4 Na 0.66674 0.00000 0.60472 1.00000
  Na5 Na 0.21230 0.50000 0.32318 1.00000
  Na6 Na 0.76057 0.50000 0.15902 1.00000
  Na7 Na 0.39549 0.50000 0.66702 1.00000
  Na8 Na 0.31989 0.50000 0.00148 1.00000
  Au1 Au 0.07966 0.00000 0.10112 1.00000
  Au2 Au 0.54028 0.00000 0.90996 1.00000
  Au3 Au 0.62857 0.50000 0.42368 1.00000
  Au4 Au 0.98556 0.50000 0.56921 1.00000
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