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K4Rb3Au3

Alexandria ALEX

Alex-ID: agm005681608 · Space group: I-43d (#220)

Alexandria Database API

Basic Information

Formula
K4Rb3Au3
Alex-ID
agm005681608
Elements
3
Sites
20
Space group
I-43d (#220)
Crystal system
cubic
Volume
932.89
ų
Cell a
10.6615
Å
Cell b
10.6615
Å
Cell c
10.6615
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K4Rb3Au3
K
8.00 · 40.0%
Rb
6.00 · 30.0%
Au
6.00 · 30.0%

Energy & Stability

Energy above hull
0.0296
eV/atom
Formation energy
-0.1795
eV/atom
Corrected total energy
-37.8769
eV
Raw total energy
-37.8769
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.7008
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C4_1_spg220

Decomposition

Rb5Au3 K5Au3 Rb

Computed at

2023-06-29 08:33:51.710537

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: agm005681608).

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 agm005681608
data_agm005681608
_cell_length_a     10.66147
_cell_length_b     10.66147
_cell_length_c     10.66147
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       932.88700
_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 0.00000 1.00000 0.34673 1.00000
  K2 K 0.50000 0.34673 0.50000 1.00000
  K3 K 0.65327 0.15327 0.15327 1.00000
  K4 K 0.00000 1.00000 0.84673 1.00000
  K5 K 0.84673 0.50000 1.00000 1.00000
  K6 K 0.50000 0.84673 0.50000 1.00000
  K7 K 0.34673 0.50000 1.00000 1.00000
  K8 K 0.15327 0.65327 0.65327 1.00000
  Rb1 Rb 0.62500 0.75000 0.87500 1.00000
  Rb2 Rb 0.87500 0.25000 0.62500 1.00000
  Rb3 Rb 0.12500 0.37500 0.25000 1.00000
  Rb4 Rb 0.37500 0.12500 0.75000 1.00000
  Rb5 Rb 0.25000 0.87500 0.12500 1.00000
  Rb6 Rb 0.75000 0.62500 0.37500 1.00000
  Au1 Au 0.12500 0.75000 0.37500 1.00000
  Au2 Au 0.37500 0.25000 0.12500 1.00000
  Au3 Au 0.62500 0.87500 0.25000 1.00000
  Au4 Au 0.87500 0.62500 0.75000 1.00000
  Au5 Au 0.25000 0.37500 0.62500 1.00000
  Au6 Au 0.75000 0.12500 0.87500 1.00000
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