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K3Rb6Au2

Alexandria ALEX

Alex-ID: agm005609605 · Space group: I4/mmm (#139)

Basic Information

Formula
K3Rb6Au2
Alex-ID
agm005609605
Elements
3
Sites
11
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
723.87
ų
Cell a
6.7564
Å
Cell b
6.7564
Å
Cell c
16.5615
Å
α angle
101.77
°
β angle
101.77
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3Rb6Au2
K
3.00 · 27.3%
Rb
6.00 · 54.5%
Au
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1012
eV/atom
Formation energy
-0.0266
eV/atom
Corrected total energy
-15.9590
eV
Raw total energy
-15.9590
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.6986
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C6_315_spg12

Decomposition

Rb5Au3 K5Au3 Rb

Computed at

2023-06-12 12:48:33.780238

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: agm005609605).

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 agm005609605
data_agm005609605
_cell_length_a     6.75635
_cell_length_b     6.75635
_cell_length_c     16.56152
_cell_angle_alpha  101.76966
_cell_angle_beta   101.76967
_cell_angle_gamma  90.00001
_cell_volume       723.86666
_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
  K2 K 0.80599 0.80599 0.61197 1.00000
  K3 K 0.19401 0.19401 0.38803 1.00000
  Rb1 Rb 0.57626 0.07626 0.15251 1.00000
  Rb2 Rb 0.07626 0.57626 0.15251 1.00000
  Rb3 Rb 0.42374 0.92374 0.84749 1.00000
  Rb4 Rb 0.92374 0.42374 0.84749 1.00000
  Rb5 Rb 0.66581 0.66581 0.33161 1.00000
  Rb6 Rb 0.33419 0.33419 0.66839 1.00000
  Au1 Au 0.45518 0.45518 0.91036 1.00000
  Au2 Au 0.54482 0.54482 0.08964 1.00000
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