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Rb3(Si2Au)2

Alexandria ALEX

Alex-ID: agm005672131 · Space group: C2/m (#12)

Basic Information

Formula
Rb3(Si2Au)2
Alex-ID
agm005672131
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
278.54
ų
Cell a
4.3528
Å
Cell b
9.2992
Å
Cell c
7.7442
Å
α angle
69.49
°
β angle
73.68
°
γ angle
76.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3(Si2Au)2
Rb
3.00 · 33.3%
Si
4.00 · 44.4%
Au
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1695
eV/atom
Formation energy
-0.0006
eV/atom
Corrected total energy
-31.1548
eV
Raw total energy
-31.1548
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.6541
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_1307_spg12

Decomposition

Rb2Si2Au3 RbSi Si

Computed at

2023-06-28 08:56:25.238656

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: agm005672131).

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 agm005672131
data_agm005672131
_cell_length_a     4.35280
_cell_length_b     9.29917
_cell_length_c     7.74422
_cell_angle_alpha  69.49009
_cell_angle_beta   73.67800
_cell_angle_gamma  76.46483
_cell_volume       278.53985
_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 0.31706 0.76504 0.60084 1.00000
  Rb2 Rb 0.00000 0.00000 0.00000 1.00000
  Rb3 Rb 0.68294 0.23496 0.39916 1.00000
  Si1 Si 0.23871 0.44234 0.08024 1.00000
  Si2 Si 0.76129 0.55766 0.91976 1.00000
  Si3 Si 0.95261 0.42785 0.66693 1.00000
  Si4 Si 0.04739 0.57215 0.33307 1.00000
  Au1 Au 0.56495 0.67587 0.19423 1.00000
  Au2 Au 0.43505 0.32413 0.80577 1.00000
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