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K3Rb2(InAu2)2

Alexandria ALEX

Alex-ID: agm004490656 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
K3Rb2(InAu2)2
Alex-ID
agm004490656
Elements
4
Sites
11
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
410.76
ų
Cell a
5.4435
Å
Cell b
5.4435
Å
Cell c
14.3865
Å
α angle
100.91
°
β angle
100.91
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3Rb2(InAu2)2
K
3.00 · 27.3%
Rb
2.00 · 18.2%
In
2.00 · 18.2%
Au
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0800
eV/atom
Formation energy
-0.2039
eV/atom
Corrected total energy
-26.1334
eV
Raw total energy
-26.1334
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.5971
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3D4_0_spg139

Decomposition

Rb5Au3 Rb8In11 K2InAu K3In2Au3

Computed at

2022-06-17 22:43:35.004906

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: agm004490656).

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 agm004490656
data_agm004490656
_cell_length_a     5.44350
_cell_length_b     5.44350
_cell_length_c     14.38650
_cell_angle_alpha  100.90539
_cell_angle_beta   100.90539
_cell_angle_gamma  90.00000
_cell_volume       410.75531
_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 0.00000 0.00000 1.00000
  K2 K 0.14556 0.14556 0.29112 1.00000
  K3 K 0.85444 0.85444 0.70888 1.00000
  Rb1 Rb 0.31484 0.31484 0.62968 1.00000
  Rb2 Rb 0.68516 0.68516 0.37032 1.00000
  In1 In 0.44615 0.44615 0.89231 1.00000
  In2 In 0.55385 0.55385 0.10769 1.00000
  Au1 Au 0.41856 0.91856 0.83711 1.00000
  Au2 Au 0.91856 0.41856 0.83711 1.00000
  Au3 Au 0.08144 0.58144 0.16289 1.00000
  Au4 Au 0.58144 0.08144 0.16289 1.00000
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