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Rb5In2Au5

Alexandria ALEX

Alex-ID: agm005654617 · Space group: C2/m (#12)

Basic Information

Formula
Rb5In2Au5
Alex-ID
agm005654617
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
438.02
ų
Cell a
4.6920
Å
Cell b
7.9050
Å
Cell c
12.7958
Å
α angle
96.74
°
β angle
79.44
°
γ angle
72.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb5In2Au5
Rb
5.00 · 41.7%
In
2.00 · 16.7%
Au
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0971
eV/atom
Formation energy
-0.1944
eV/atom
Corrected total energy
-29.0963
eV
Raw total energy
-29.0963
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0251
eV
DOS at Fermi level
5.9810
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_17_spg12

Decomposition

Rb3In2Au3 RbAu

Computed at

2023-06-19 07:26:52.005006

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: agm005654617).

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 agm005654617
data_agm005654617
_cell_length_a     4.69205
_cell_length_b     7.90498
_cell_length_c     12.79578
_cell_angle_alpha  96.73679
_cell_angle_beta   79.43545
_cell_angle_gamma  72.73583
_cell_volume       438.01995
_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
  Rb1 Rb 0.50000 0.50000 0.50000 1.00000
  Rb2 Rb 0.34525 0.30785 0.00166 1.00000
  Rb3 Rb 0.32394 0.08355 0.26857 1.00000
  Rb4 Rb 0.67606 0.91645 0.73143 1.00000
  Rb5 Rb 0.65475 0.69215 0.99834 1.00000
  In1 In 0.96058 0.33973 0.73911 1.00000
  In2 In 0.03942 0.66027 0.26089 1.00000
  Au1 Au 0.81945 0.91056 0.45053 1.00000
  Au2 Au 0.34262 0.53681 0.77795 1.00000
  Au3 Au 0.65738 0.46319 0.22205 1.00000
  Au4 Au 0.18055 0.08944 0.54947 1.00000
  Au5 Au 0.00000 0.00000 0.00000 1.00000
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