Navigation

HEAS Data Platform · Materials Science Database

K5Rb12Au2

Alexandria ALEX

Alex-ID: agm005643041 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
K5Rb12Au2
Alex-ID
agm005643041
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
1,415.41
ų
Cell a
9.1651
Å
Cell b
11.7794
Å
Cell c
13.9310
Å
α angle
94.48
°
β angle
109.20
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K5Rb12Au2
K
5.00 · 26.3%
Rb
12.00 · 63.2%
Au
2.00 · 10.5%

Energy & Stability

Energy above hull
0.0369
eV/atom
Formation energy
-0.0377
eV/atom
Corrected total energy
-24.3935
eV
Raw total energy
-24.3935
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.5317
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_33_spg12

Decomposition

K5Au3 K Rb

Computed at

2023-06-25 21:52:20.226249

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: agm005643041).

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 agm005643041
data_agm005643041
_cell_length_a     9.16511
_cell_length_b     11.77935
_cell_length_c     13.93103
_cell_angle_alpha  94.48320
_cell_angle_beta   109.20480
_cell_angle_gamma  89.99999
_cell_volume       1415.40920
_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 0.77402 0.81185 0.54805 1.00000
  K2 K 0.72520 0.19188 0.45041 1.00000
  K3 K 0.00000 0.50000 0.00000 1.00000
  K4 K 0.27480 0.80812 0.54959 1.00000
  K5 K 0.22598 0.18815 0.45195 1.00000
  Rb1 Rb 0.04299 0.15859 0.08597 1.00000
  Rb2 Rb 0.37765 0.89663 0.23332 1.00000
  Rb3 Rb 0.85567 0.89663 0.23332 1.00000
  Rb4 Rb 0.40788 0.51506 0.31776 1.00000
  Rb5 Rb 0.90988 0.51506 0.31776 1.00000
  Rb6 Rb 0.46811 0.73356 0.93622 1.00000
  Rb7 Rb 0.53189 0.26644 0.06378 1.00000
  Rb8 Rb 0.59212 0.48494 0.68224 1.00000
  Rb9 Rb 0.09012 0.48494 0.68224 1.00000
  Rb10 Rb 0.62235 0.10337 0.76668 1.00000
  Rb11 Rb 0.14433 0.10337 0.76668 1.00000
  Rb12 Rb 0.95701 0.84141 0.91403 1.00000
  Au1 Au 0.65974 0.00000 0.00000 1.00000
  Au2 Au 0.34026 1.00000 1.00000 1.00000
Get direct link