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K4Rb8Au3

Alexandria ALEX

Alex-ID: agm005707968 · Space group: P-4m2 (#115)

Alexandria Database API

Basic Information

Formula
K4Rb8Au3
Alex-ID
agm005707968
Elements
3
Sites
15
Space group
P-4m2 (#115)
Crystal system
tetragonal
Volume
906.62
ų
Cell a
6.1612
Å
Cell b
6.1612
Å
Cell c
23.8835
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K4Rb8Au3
K
4.00 · 26.7%
Rb
8.00 · 53.3%
Au
3.00 · 20.0%

Energy & Stability

Energy above hull
0.0408
eV/atom
Formation energy
-0.0986
eV/atom
Corrected total energy
-23.4606
eV
Raw total energy
-23.4606
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.6521
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C8_76_spg115

Decomposition

Rb5Au3 K5Au3 Rb

Computed at

2023-06-29 18:37:27.662546

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: agm005707968).

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 agm005707968
data_agm005707968
_cell_length_a     6.16117
_cell_length_b     6.16116
_cell_length_c     23.88352
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       906.61740
_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 0.50000 0.00000 0.42535 1.00000
  K2 K 0.50000 0.00000 0.92007 1.00000
  K3 K 1.00000 0.50000 0.07993 1.00000
  K4 K 1.00000 0.50000 0.57465 1.00000
  Rb1 Rb 0.50000 0.00000 0.08505 1.00000
  Rb2 Rb 0.50000 0.00000 0.58240 1.00000
  Rb3 Rb 1.00000 0.50000 0.41760 1.00000
  Rb4 Rb 0.00000 0.50000 0.91495 1.00000
  Rb5 Rb 0.50000 0.50000 0.25452 1.00000
  Rb6 Rb 0.50000 0.50000 0.74548 1.00000
  Rb7 Rb 0.00000 0.00000 0.24962 1.00000
  Rb8 Rb 1.00000 0.00000 0.75038 1.00000
  Au1 Au 0.50000 0.50000 0.50000 1.00000
  Au2 Au 0.00000 0.00000 0.00000 1.00000
  Au3 Au 0.00000 0.00000 0.50000 1.00000
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