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K6Rb5Au

Alexandria ALEX

Alex-ID: agm006136147 · Space group: C2/m (#12)

Basic Information

Formula
K6Rb5Au
Alex-ID
agm006136147
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
882.11
ų
Cell a
7.6147
Å
Cell b
12.8556
Å
Cell c
12.0917
Å
α angle
57.89
°
β angle
75.37
°
γ angle
61.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K6Rb5Au
K
6.00 · 50.0%
Au
1.00 · 8.3%
Rb
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0361
eV/atom
Formation energy
-0.0230
eV/atom
Corrected total energy
-15.0037
eV
Raw total energy
-15.0037
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0135
eV
DOS at Fermi level
7.8128
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_58_spg12

Decomposition

K5Au3 K Rb

Computed at

2023-08-30 01:03:00.905401

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: agm006136147).

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 agm006136147
data_agm006136147
_cell_length_a     7.61473
_cell_length_b     12.85557
_cell_length_c     12.09167
_cell_angle_alpha  57.88726
_cell_angle_beta   75.36607
_cell_angle_gamma  61.62373
_cell_volume       882.11253
_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 0.74359 0.83561 0.00000 1.00000
  K2 K 0.78564 0.05953 0.25045 1.00000
  K3 K 0.21436 0.69002 0.25045 1.00000
  K4 K 0.21436 0.94047 0.74955 1.00000
  K5 K 0.78564 0.30998 0.74955 1.00000
  K6 K 0.25641 0.16439 1.00000 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
  Rb1 Rb 0.50000 0.21995 0.56009 1.00000
  Rb2 Rb 0.00000 0.64625 0.70750 1.00000
  Rb3 Rb 1.00000 0.35375 0.29250 1.00000
  Rb4 Rb 0.50000 0.50000 0.00000 1.00000
  Rb5 Rb 0.50000 0.78005 0.43991 1.00000
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