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Rb4In4Bi3

Alexandria ALEX

Alex-ID: agm009544576 · Space group: C2/m (#12)

Basic Information

Formula
Rb4In4Bi3
Alex-ID
agm009544576
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
518.50
ų
Cell a
17.7758
Å
Cell b
17.7758
Å
Cell c
5.5960
Å
α angle
80.62
°
β angle
80.62
°
γ angle
17.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb4In4Bi3
Rb
4.00 · 36.4%
In
4.00 · 36.4%
Bi
3.00 · 27.3%

Energy & Stability

Energy above hull
0.1257
eV/atom
Formation energy
-0.1394
eV/atom
Corrected total energy
-28.1254
eV
Raw total energy
-28.1254
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.5715
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_55_spg71

Decomposition

RbIn4 Rb3InBi2 RbInBi

Computed at

2024-03-31 22:23:38

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: agm009544576).

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 agm009544576
data_agm009544576
_cell_length_a     17.77577
_cell_length_b     17.77577
_cell_length_c     5.59599
_cell_angle_alpha  80.62089
_cell_angle_beta   80.62089
_cell_angle_gamma  17.29548
_cell_volume       518.49690
_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 0.91651 0.91651 0.07656 1.00000
  Rb2 Rb 0.70722 0.70722 0.79641 1.00000
  Rb3 Rb 0.29278 0.29278 0.20359 1.00000
  Rb4 Rb 0.08349 0.08349 0.92344 1.00000
  In1 In 0.45556 0.45556 0.52927 1.00000
  In2 In 0.54444 0.54444 0.47073 1.00000
  In3 In 0.17678 0.17678 0.32599 1.00000
  In4 In 0.82322 0.82322 0.67401 1.00000
  Bi1 Bi 0.36909 0.36909 0.62278 1.00000
  Bi2 Bi 0.63091 0.63091 0.37722 1.00000
  Bi3 Bi 0.00000 0.00000 0.50000 1.00000
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