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Rb3Bi2Sb7

Alexandria ALEX

Alex-ID: agm101101040 · Space group: R-3m (#166)

Basic Information

Formula
Rb3Bi2Sb7
Alex-ID
agm101101040
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
413.80
ų
Cell a
11.4833
Å
Cell b
11.4833
Å
Cell c
11.4833
Å
α angle
33.63
°
β angle
33.63
°
γ angle
33.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3Bi2Sb7
Rb
3.00 · 25.0%
Bi
2.00 · 16.7%
Sb
7.00 · 58.3%

Energy & Stability

Energy above hull
0.1018
eV/atom
Formation energy
-0.1322
eV/atom
Corrected total energy
-41.1078
eV
Raw total energy
-41.1078
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0071
eV
DOS at Fermi level
6.0918
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_3_spg166

Decomposition

RbSb2 RbBi2 Sb

Computed at

2025-05-17 09:55:48

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: agm101101040).

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 agm101101040
data_agm101101040
_cell_length_a     11.48327
_cell_length_b     11.48327
_cell_length_c     11.48327
_cell_angle_alpha  33.63216
_cell_angle_beta   33.63216
_cell_angle_gamma  33.63216
_cell_volume       413.80095
_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 0.00000 1.00000
  Rb2 Rb 0.85741 0.85741 0.85741 1.00000
  Rb3 Rb 0.14259 0.14259 0.14259 1.00000
  Bi1 Bi 0.66872 0.66872 0.66872 1.00000
  Bi2 Bi 0.33128 0.33128 0.33128 1.00000
  Sb1 Sb 0.50000 0.50000 0.50000 1.00000
  Sb2 Sb 0.41705 0.41705 0.91475 1.00000
  Sb3 Sb 0.91475 0.41705 0.41705 1.00000
  Sb4 Sb 0.41705 0.91475 0.41705 1.00000
  Sb5 Sb 0.58295 0.58295 0.08525 1.00000
  Sb6 Sb 0.58295 0.08525 0.58295 1.00000
  Sb7 Sb 0.08525 0.58295 0.58295 1.00000
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