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K2Rb6Au

Alexandria ALEX

Alex-ID: agm011533151 · Space group: P-3m1 (#164)

Basic Information

Formula
K2Rb6Au
Alex-ID
agm011533151
Elements
3
Sites
9
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
679.49
ų
Cell a
9.8725
Å
Cell b
9.8725
Å
Cell c
8.0574
Å
α angle
89.80
°
β angle
90.20
°
γ angle
120.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Rb6Au
K
2.00 · 22.2%
Rb
6.00 · 66.7%
Au
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0144
eV/atom
Formation energy
-0.0643
eV/atom
Corrected total energy
-11.8659
eV
Raw total energy
-11.8659
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.5528
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_620_spg65

Decomposition

K5Au3 K Rb

Computed at

2025-02-24 15:53:32

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: agm011533151).

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 agm011533151
data_agm011533151
_cell_length_a     9.87245
_cell_length_b     9.87245
_cell_length_c     8.05737
_cell_angle_alpha  89.80144
_cell_angle_beta   90.19856
_cell_angle_gamma  120.08803
_cell_volume       679.49246
_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 0.33208 0.66792 0.75333 1.00000
  K2 K 0.66792 0.33208 0.24667 1.00000
  Rb1 Rb 0.83415 0.16585 0.74549 1.00000
  Rb2 Rb 0.16585 0.83415 0.25451 1.00000
  Rb3 Rb 0.83262 0.66706 0.74580 1.00000
  Rb4 Rb 0.66706 0.83262 0.25420 1.00000
  Rb5 Rb 0.16738 0.33294 0.25420 1.00000
  Rb6 Rb 0.33294 0.16738 0.74580 1.00000
  Au1 Au 0.00000 0.00000 0.50000 1.00000
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