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Rb5Au3

Alexandria ALEX

Alex-ID: agm007995324 · Space group: I4/mcm (#140)

Alexandria Database API

Basic Information

Formula
Rb5Au3
Alex-ID
agm007995324
Elements
2
Sites
16
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
689.16
ų
Cell a
10.5933
Å
Cell b
10.5933
Å
Cell c
10.5933
Å
α angle
129.55
°
β angle
129.55
°
γ angle
74.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb5Au3
Rb
10.00 · 62.5%
Au
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0003
eV/atom
Formation energy
-0.2436
eV/atom
Corrected total energy
-33.2369
eV
Raw total energy
-33.2369
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.2531
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5_1085_spg15

Decomposition

Rb5Au3

Computed at

2024-05-05 09:33:31.978693

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: agm007995324).

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 agm007995324
data_agm007995324
_cell_length_a     10.59332
_cell_length_b     10.59332
_cell_length_c     10.59332
_cell_angle_alpha  129.54963
_cell_angle_beta   129.54963
_cell_angle_gamma  74.12778
_cell_volume       689.15885
_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 0.00000 1.00000
  Rb2 Rb 0.00000 0.00000 0.00000 1.00000
  Rb3 Rb 0.03136 0.18226 0.50000 1.00000
  Rb4 Rb 0.68226 0.53136 0.50000 1.00000
  Rb5 Rb 0.18226 0.68226 0.15090 1.00000
  Rb6 Rb 0.53136 0.03136 0.84910 1.00000
  Rb7 Rb 0.96864 0.81774 0.50000 1.00000
  Rb8 Rb 0.31774 0.46864 0.50000 1.00000
  Rb9 Rb 0.81774 0.31774 0.84910 1.00000
  Rb10 Rb 0.46864 0.96864 0.15090 1.00000
  Au1 Au 0.25000 0.25000 0.00000 1.00000
  Au2 Au 0.75000 0.75000 0.00000 1.00000
  Au3 Au 0.61313 0.88687 0.50000 1.00000
  Au4 Au 0.38687 0.11313 0.50000 1.00000
  Au5 Au 0.88687 0.38687 0.27373 1.00000
  Au6 Au 0.11313 0.61313 0.72627 1.00000
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