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Rb2SiAu7

Alexandria ALEX

Alex-ID: agm064355035 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Rb2SiAu7
Alex-ID
agm064355035
Elements
3
Sites
10
Space group
R-3m (#166)
Crystal system
trigonal
Volume
254.48
ų
Cell a
7.5014
Å
Cell b
7.5014
Å
Cell c
7.5014
Å
α angle
53.70
°
β angle
53.70
°
γ angle
53.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2SiAu7
Rb
2.00 · 20.0%
Si
1.00 · 10.0%
Au
7.00 · 70.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.2604
eV/atom
Corrected total energy
-32.9040
eV
Raw total energy
-32.9040
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.5610
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_21_spg225

Decomposition

Rb2SiAu7

Computed at

2024-12-12 04:39:12

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: agm064355035).

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 agm064355035
data_agm064355035
_cell_length_a     7.50136
_cell_length_b     7.50136
_cell_length_c     7.50136
_cell_angle_alpha  53.69642
_cell_angle_beta   53.69642
_cell_angle_gamma  53.69642
_cell_volume       254.47849
_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 0.79205 0.79205 0.79205 1.00000
  Rb2 Rb 0.20795 0.20795 0.20795 1.00000
  Si1 Si 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.50000 0.50000 0.50000 1.00000
  Au2 Au 0.24277 0.66452 0.24277 1.00000
  Au3 Au 0.75723 0.75723 0.33548 1.00000
  Au4 Au 0.33548 0.75723 0.75723 1.00000
  Au5 Au 0.66452 0.24277 0.24277 1.00000
  Au6 Au 0.24277 0.24277 0.66452 1.00000
  Au7 Au 0.75723 0.33548 0.75723 1.00000
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