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Rb4Si2Au5

Alexandria ALEX

Alex-ID: agm005663378 · Space group: P2/m (#10)

Basic Information

Formula
Rb4Si2Au5
Alex-ID
agm005663378
Elements
3
Sites
11
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
354.12
ų
Cell a
5.5419
Å
Cell b
6.9569
Å
Cell c
9.1864
Å
α angle
88.98
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb4Si2Au5
Rb
4.00 · 36.4%
Si
2.00 · 18.2%
Au
5.00 · 45.5%

Energy & Stability

Energy above hull
0.1016
eV/atom
Formation energy
-0.2002
eV/atom
Corrected total energy
-33.3054
eV
Raw total energy
-33.3054
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.6868
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_1107_spg10

Decomposition

Rb2Si2Au3 Rb5Au3 Rb4Si2Au7

Computed at

2023-06-22 14:30:35.250292

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: agm005663378).

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 agm005663378
data_agm005663378
_cell_length_a     5.54188
_cell_length_b     6.95688
_cell_length_c     9.18640
_cell_angle_alpha  88.98168
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       354.11837
_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 0.27587 0.57799 1.00000
  Rb2 Rb 0.50000 0.77817 0.90207 1.00000
  Rb3 Rb 0.50000 0.72413 0.42201 1.00000
  Rb4 Rb 0.50000 0.22183 0.09793 1.00000
  Si1 Si 0.00000 0.95621 0.62254 1.00000
  Si2 Si 0.00000 0.04379 0.37746 1.00000
  Au1 Au 0.00000 0.36800 0.28688 1.00000
  Au2 Au 0.00000 0.76854 0.21844 1.00000
  Au3 Au 0.00000 0.50000 0.00000 1.00000
  Au4 Au 0.00000 0.23146 0.78156 1.00000
  Au5 Au 0.00000 0.63200 0.71312 1.00000
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