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Rb3Bi3Au2

Alexandria ALEX

Alex-ID: agm009999415 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
Rb3Bi3Au2
Alex-ID
agm009999415
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
633.44
ų
Cell a
7.4561
Å
Cell b
7.4561
Å
Cell c
19.6863
Å
α angle
90.00
°
β angle
90.00
°
γ angle
144.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3Bi3Au2
Rb
6.00 · 37.5%
Bi
6.00 · 37.5%
Au
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0809
eV/atom
Formation energy
-0.2824
eV/atom
Corrected total energy
-46.7186
eV
Raw total energy
-46.7186
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
9.7986
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_1518_spg11

Decomposition

Rb2BiAu RbBi2 Rb3Bi2Au3

Computed at

2024-03-31 18:09:36

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: agm009999415).

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 agm009999415
data_agm009999415
_cell_length_a     7.45610
_cell_length_b     7.45610
_cell_length_c     19.68633
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  144.63497
_cell_volume       633.43928
_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 0.66217 0.33783 0.90596 1.00000
  Rb2 Rb 0.33783 0.66217 0.40596 1.00000
  Rb3 Rb 0.66217 0.33783 0.59404 1.00000
  Rb4 Rb 0.33783 0.66217 0.09404 1.00000
  Rb5 Rb 0.97923 0.02077 0.75000 1.00000
  Rb6 Rb 0.02077 0.97923 0.25000 1.00000
  Bi1 Bi 0.92785 0.07215 0.94235 1.00000
  Bi2 Bi 0.07215 0.92785 0.44235 1.00000
  Bi3 Bi 0.92785 0.07215 0.55765 1.00000
  Bi4 Bi 0.07215 0.92785 0.05765 1.00000
  Bi5 Bi 0.25281 0.74719 0.75000 1.00000
  Bi6 Bi 0.74719 0.25281 0.25000 1.00000
  Au1 Au 0.63169 0.36831 0.36535 1.00000
  Au2 Au 0.36831 0.63169 0.86535 1.00000
  Au3 Au 0.63169 0.36831 0.13465 1.00000
  Au4 Au 0.36831 0.63169 0.63465 1.00000
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