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RbBi

Alexandria ALEX

Alex-ID: agm004458554 · Space group: Fddd (#70)

Alexandria Database API

Basic Information

Formula
RbBi
Alex-ID
agm004458554
Elements
2
Sites
32
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
1,410.90
ų
Cell a
6.7810
Å
Cell b
18.5521
Å
Cell c
11.2153
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbBi
Rb
16.00 · 50.0%
Bi
16.00 · 50.0%

Energy & Stability

Energy above hull
0.0815
eV/atom
Formation energy
-0.2728
eV/atom
Corrected total energy
-86.3053
eV
Raw total energy
-86.3053
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0266
eV
DOS at Fermi level
10.1724
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_2174_spg70

Decomposition

RbBi

Computed at

2022-05-30 11:29:49.279479

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: agm004458554).

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 agm004458554
data_agm004458554
_cell_length_a     6.78097
_cell_length_b     18.55206
_cell_length_c     11.21534
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1410.90121
_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 0.00000 0.00000 0.66276 1.00000
  Rb2 Rb 0.00000 0.00000 0.33724 1.00000
  Rb3 Rb 0.25000 0.75000 0.58724 1.00000
  Rb4 Rb 0.25000 0.75000 0.91276 1.00000
  Rb5 Rb 0.00000 0.50000 0.16276 1.00000
  Rb6 Rb 0.00000 0.50000 0.83724 1.00000
  Rb7 Rb 0.25000 0.25000 0.08724 1.00000
  Rb8 Rb 0.25000 0.25000 0.41276 1.00000
  Rb9 Rb 0.50000 0.00000 0.16276 1.00000
  Rb10 Rb 0.50000 0.00000 0.83724 1.00000
  Rb11 Rb 0.75000 0.75000 0.08724 1.00000
  Rb12 Rb 0.75000 0.75000 0.41276 1.00000
  Rb13 Rb 0.50000 0.50000 0.66276 1.00000
  Rb14 Rb 0.50000 0.50000 0.33724 1.00000
  Rb15 Rb 0.75000 0.25000 0.58724 1.00000
  Rb16 Rb 0.75000 0.25000 0.91276 1.00000
  Bi1 Bi 0.00000 0.08082 0.00000 1.00000
  Bi2 Bi 0.00000 0.91918 0.00000 1.00000
  Bi3 Bi 0.25000 0.66918 0.25000 1.00000
  Bi4 Bi 0.25000 0.83082 0.25000 1.00000
  Bi5 Bi 0.00000 0.58082 0.50000 1.00000
  Bi6 Bi 0.00000 0.41918 0.50000 1.00000
  Bi7 Bi 0.25000 0.16918 0.75000 1.00000
  Bi8 Bi 0.25000 0.33082 0.75000 1.00000
  Bi9 Bi 0.50000 0.08082 0.50000 1.00000
  Bi10 Bi 0.50000 0.91918 0.50000 1.00000
  Bi11 Bi 0.75000 0.66918 0.75000 1.00000
  Bi12 Bi 0.75000 0.83082 0.75000 1.00000
  Bi13 Bi 0.50000 0.58082 0.00000 1.00000
  Bi14 Bi 0.50000 0.41918 0.00000 1.00000
  Bi15 Bi 0.75000 0.16918 0.25000 1.00000
  Bi16 Bi 0.75000 0.33082 0.25000 1.00000
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