Navigation

HEAS Data Platform · Materials Science Database

Rb5InAu4

Alexandria ALEX

Alex-ID: agm006085151 · Space group: C2/m (#12)

Basic Information

Formula
Rb5InAu4
Alex-ID
agm006085151
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
423.45
ų
Cell a
4.8791
Å
Cell b
8.5698
Å
Cell c
11.3904
Å
α angle
113.86
°
β angle
102.37
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb5InAu4
Rb
5.00 · 50.0%
In
1.00 · 10.0%
Au
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0653
eV/atom
Formation energy
-0.2071
eV/atom
Corrected total energy
-22.7877
eV
Raw total energy
-22.7877
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1235
eV
DOS at Fermi level
3.9376
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_175_spg12

Decomposition

Rb3In2Au3 Rb5Au3 RbAu

Computed at

2023-10-17 23:13:48

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: agm006085151).

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 agm006085151
data_agm006085151
_cell_length_a     4.87914
_cell_length_b     8.56983
_cell_length_c     11.39036
_cell_angle_alpha  113.86199
_cell_angle_beta   102.36733
_cell_angle_gamma  90.00000
_cell_volume       423.44563
_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 0.13903 0.02506 0.27806 1.00000
  Rb2 Rb 0.19503 0.59840 0.39006 1.00000
  Rb3 Rb 0.80497 0.40160 0.60994 1.00000
  Rb4 Rb 0.50000 0.50000 0.00000 1.00000
  Rb5 Rb 0.86097 0.97494 0.72194 1.00000
  In1 In 0.50000 0.00000 0.00000 1.00000
  Au1 Au 0.62064 0.29848 0.24127 1.00000
  Au2 Au 0.96593 0.77588 0.93187 1.00000
  Au3 Au 0.37936 0.70152 0.75873 1.00000
  Au4 Au 0.03407 0.22412 0.06813 1.00000
Get direct link