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KRbAu

Alexandria ALEX

Alex-ID: agm077969409 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
KRbAu
Alex-ID
agm077969409
Elements
3
Sites
6
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
294.29
ų
Cell a
6.5554
Å
Cell b
4.9746
Å
Cell c
9.2062
Å
α angle
90.00
°
β angle
101.40
°
γ angle
90.00
°

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
0.0072
eV/atom
Formation energy
-0.2212
eV/atom
Corrected total energy
-12.0213
eV
Raw total energy
-12.0213
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0285
eV
DOS at Fermi level
2.7727
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_595_spg2

Decomposition

Rb5Au3 K5Au3 Rb

Computed at

2025-04-13 22:41:06

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: agm077969409).

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 agm077969409
data_agm077969409
_cell_length_a     6.55544
_cell_length_b     4.97458
_cell_length_c     9.20616
_cell_angle_alpha  90.00000
_cell_angle_beta   101.40333
_cell_angle_gamma  90.00000
_cell_volume       294.29141
_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 0.67000 0.75000 0.14722 1.00000
  K2 K 0.33000 0.25000 0.85278 1.00000
  Rb1 Rb 0.79022 0.75000 0.68233 1.00000
  Rb2 Rb 0.20978 0.25000 0.31767 1.00000
  Au1 Au 0.87359 0.25000 0.97042 1.00000
  Au2 Au 0.12641 0.75000 0.02958 1.00000
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