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K5NaAu2

Alexandria ALEX

Alex-ID: agm005929331 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
K5NaAu2
Alex-ID
agm005929331
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
379.43
ų
Cell a
4.7984
Å
Cell b
8.8220
Å
Cell c
10.2738
Å
α angle
115.43
°
β angle
103.50
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K5NaAu2
K
5.00 · 62.5%
Na
1.00 · 12.5%
Au
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0463
eV/atom
Formation energy
-0.1395
eV/atom
Corrected total energy
-14.5003
eV
Raw total energy
-14.5003
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0631
eV
DOS at Fermi level
5.4880
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_55_spg71

Decomposition

Na2Au K5Au3 K

Computed at

2023-08-29 06:18:25

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: agm005929331).

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 agm005929331
data_agm005929331
_cell_length_a     4.79840
_cell_length_b     8.82204
_cell_length_c     10.27385
_cell_angle_alpha  115.42596
_cell_angle_beta   103.50469
_cell_angle_gamma  90.00000
_cell_volume       379.42659
_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 0.50000 0.00000 1.00000
  K2 K 0.65478 0.39523 0.30955 1.00000
  K3 K 0.34522 0.60477 0.69045 1.00000
  K4 K 0.65478 0.91432 0.30955 1.00000
  K5 K 0.34522 0.08568 0.69045 1.00000
  Na1 Na 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.19405 0.69405 0.38809 1.00000
  Au2 Au 0.80595 0.30595 0.61191 1.00000
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