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Rb12BiAu5

Alexandria ALEX

Alex-ID: agm006083136 · Space group: Immm (#71)

Basic Information

Formula
Rb12BiAu5
Alex-ID
agm006083136
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
858.70
ų
Cell a
10.3957
Å
Cell b
10.3957
Å
Cell c
10.3957
Å
α angle
104.00
°
β angle
113.31
°
γ angle
111.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb12BiAu5
Rb
12.00 · 66.7%
Bi
1.00 · 5.6%
Au
5.00 · 27.8%

Energy & Stability

Energy above hull
0.0341
eV/atom
Formation energy
-0.2259
eV/atom
Corrected total energy
-35.9454
eV
Raw total energy
-35.9454
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0063
eV
DOS at Fermi level
8.2695
Total magnetisation
0.0033
μB

Additional Information

Prototype ID

AB5C12_70_spg71

Decomposition

Rb5BiAu2 Rb5Au3 Rb

Computed at

2023-08-10 18:06:59.363334

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: agm006083136).

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 agm006083136
data_agm006083136
_cell_length_a     10.39573
_cell_length_b     10.39573
_cell_length_c     10.39573
_cell_angle_alpha  103.99910
_cell_angle_beta   113.31416
_cell_angle_gamma  111.24280
_cell_volume       858.70258
_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 0.54021 0.82484 0.71538 1.00000
  Rb2 Rb 0.45979 0.17516 0.28462 1.00000
  Rb3 Rb 0.89054 0.17516 0.71538 1.00000
  Rb4 Rb 0.10946 0.82484 0.28462 1.00000
  Rb5 Rb 0.67985 0.65394 0.33379 1.00000
  Rb6 Rb 0.32015 0.34606 0.66621 1.00000
  Rb7 Rb 0.32015 0.65394 0.97409 1.00000
  Rb8 Rb 0.67985 0.34606 0.02591 1.00000
  Rb9 Rb 0.81931 0.57191 0.75261 1.00000
  Rb10 Rb 0.18069 0.42809 0.24739 1.00000
  Rb11 Rb 0.18069 0.93330 0.75261 1.00000
  Rb12 Rb 0.81931 0.06670 0.24739 1.00000
  Bi1 Bi 0.00000 0.50000 0.50000 1.00000
  Au1 Au 0.69439 0.69439 0.00000 1.00000
  Au2 Au 0.30561 0.30561 1.00000 1.00000
  Au3 Au 0.50000 0.11559 0.61559 1.00000
  Au4 Au 0.50000 0.88441 0.38441 1.00000
  Au5 Au 0.00000 0.00000 0.00000 1.00000
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