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KRbAu

Alexandria ALEX

Alex-ID: agm003609697 · Space group: P-6m2 (#187)

Alexandria Database API

Basic Information

Formula
KRbAu
Alex-ID
agm003609697
Elements
3
Sites
6
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
289.03
ų
Cell a
5.7506
Å
Cell b
5.7498
Å
Cell c
10.0941
Å
α angle
90.00
°
β angle
90.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KRbAu
K
2.00 · 33.3%
Rb
2.00 · 33.3%
Au
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0412
eV/atom
Formation energy
-0.1873
eV/atom
Corrected total energy
-11.8178
eV
Raw total energy
-11.8178
eV

Electronic Structure

Indirect band gap
0.2624
eV
Direct band gap
0.5553
eV
DOS at Fermi level
0.3825
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_1293_spg187

Decomposition

Rb5Au3 K5Au3 Rb

Computed at

2022-03-15 12:15:18.407016

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: agm003609697).

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 agm003609697
data_agm003609697
_cell_length_a     5.75058
_cell_length_b     5.74977
_cell_length_c     10.09407
_cell_angle_alpha  90.00000
_cell_angle_beta   89.99998
_cell_angle_gamma  59.99534
_cell_volume       289.02713
_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 0.82154 0.22743 0.78907 1.00000
  K2 K 0.48821 0.89407 0.28907 1.00000
  Rb1 Rb 0.15487 0.56078 0.04878 1.00000
  Rb2 Rb 0.15491 0.56074 0.52935 1.00000
  Au1 Au 0.82155 0.22739 0.14962 1.00000
  Au2 Au 0.82156 0.22738 0.42851 1.00000
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