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Rb(BiI3)2

Alexandria ALEX

Alex-ID: agm003500543 · Space group: C2/c (#15)

Basic Information

Formula
Rb(BiI3)2
Alex-ID
agm003500543
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
1,178.39
ų
Cell a
12.5031
Å
Cell b
10.7007
Å
Cell c
10.7007
Å
α angle
84.30
°
β angle
65.38
°
γ angle
65.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb(BiI3)2
Rb
2.00 · 11.1%
Bi
4.00 · 22.2%
I
12.00 · 66.7%

Energy & Stability

Energy above hull
0.1078
eV/atom
Formation energy
-0.5757
eV/atom
Corrected total energy
-46.4237
eV
Raw total energy
-46.4237
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.3607
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_747_spg15

Decomposition

Rb3Bi2I9 BiI3 Bi

Computed at

2022-03-10 15:43:32.404812

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: agm003500543).

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 agm003500543
data_agm003500543
_cell_length_a     12.50306
_cell_length_b     10.70066
_cell_length_c     10.70066
_cell_angle_alpha  84.30463
_cell_angle_beta   65.37996
_cell_angle_gamma  65.37996
_cell_volume       1178.38936
_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 0.25000 0.07191 0.92809 1.00000
  Rb2 Rb 0.75000 0.92809 0.07191 1.00000
  Bi1 Bi 0.28786 0.57188 0.68683 1.00000
  Bi2 Bi 0.21214 0.31317 0.42812 1.00000
  Bi3 Bi 0.71214 0.42812 0.31317 1.00000
  Bi4 Bi 0.78786 0.68683 0.57188 1.00000
  I1 I 0.53940 0.64249 0.59087 1.00000
  I2 I 0.96060 0.40913 0.35751 1.00000
  I3 I 0.46060 0.35751 0.40913 1.00000
  I4 I 0.03940 0.59087 0.64249 1.00000
  I5 I 0.84450 0.87752 0.37381 1.00000
  I6 I 0.65550 0.62619 0.12248 1.00000
  I7 I 0.15550 0.12248 0.62619 1.00000
  I8 I 0.34450 0.37381 0.87752 1.00000
  I9 I 0.11771 0.81733 0.89510 1.00000
  I10 I 0.38229 0.10490 0.18267 1.00000
  I11 I 0.88229 0.18267 0.10490 1.00000
  I12 I 0.61771 0.89510 0.81733 1.00000
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