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RbSn3Au2

Alexandria ALEX

Alex-ID: agm005670112 · Space group: C2/m (#12)

Basic Information

Formula
RbSn3Au2
Alex-ID
agm005670112
Elements
3
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
497.34
ų
Cell a
4.7298
Å
Cell b
9.6114
Å
Cell c
11.6720
Å
α angle
104.29
°
β angle
90.00
°
γ angle
104.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbSn3Au2
Rb
3.00 · 16.7%
Sn
9.00 · 50.0%
Au
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0368
eV/atom
Formation energy
-0.2284
eV/atom
Corrected total energy
-62.7041
eV
Raw total energy
-62.7041
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.9978
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2319_spg12

Decomposition

RbSn2Au RbSn3Au Rb(SnAu)4

Computed at

2023-08-24 13:18:12.155861

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: agm005670112).

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 agm005670112
data_agm005670112
_cell_length_a     4.72985
_cell_length_b     9.61144
_cell_length_c     11.67204
_cell_angle_alpha  104.29258
_cell_angle_beta   90.00000
_cell_angle_gamma  104.24408
_cell_volume       497.34267
_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 0.16035 0.32069 0.70745 1.00000
  Rb2 Rb 0.83965 0.67931 0.29255 1.00000
  Rb3 Rb 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.03762 0.07524 0.34922 1.00000
  Sn2 Sn 0.96238 0.92476 0.65078 1.00000
  Sn3 Sn 0.20899 0.41798 0.37400 1.00000
  Sn4 Sn 0.79101 0.58202 0.62600 1.00000
  Sn5 Sn 0.62180 0.24361 0.20058 1.00000
  Sn6 Sn 0.37820 0.75639 0.79942 1.00000
  Sn7 Sn 0.50000 0.00000 0.50000 1.00000
  Sn8 Sn 0.32686 0.65371 0.03457 1.00000
  Sn9 Sn 0.67314 0.34629 0.96543 1.00000
  Au1 Au 0.19634 0.39268 0.11801 1.00000
  Au2 Au 0.80366 0.60732 0.88199 1.00000
  Au3 Au 0.46568 0.93136 0.20678 1.00000
  Au4 Au 0.53432 0.06864 0.79322 1.00000
  Au5 Au 0.35037 0.70073 0.53668 1.00000
  Au6 Au 0.64963 0.29927 0.46332 1.00000
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