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Rb2BiI9

Alexandria ALEX

Alex-ID: agm101435908 · Space group: P1 (#1)

Basic Information

Formula
Rb2BiI9
Alex-ID
agm101435908
Elements
3
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
678.85
ų
Cell a
4.7551
Å
Cell b
10.1576
Å
Cell c
14.7569
Å
α angle
89.94
°
β angle
107.74
°
γ angle
89.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2BiI9
Rb
2.00 · 16.7%
Bi
1.00 · 8.3%
I
9.00 · 75.0%

Energy & Stability

Energy above hull
0.0434
eV/atom
Formation energy
-0.6250
eV/atom
Corrected total energy
-27.2668
eV
Raw total energy
-27.2668
eV

Electronic Structure

Indirect band gap
1.0216
eV
Direct band gap
1.0241
eV
DOS at Fermi level
-0.0196
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C9_623_spg1

Decomposition

RbI3 BiI3

Computed at

2025-05-24 00:35:25

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: agm101435908).

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 agm101435908
data_agm101435908
_cell_length_a     4.75514
_cell_length_b     10.15762
_cell_length_c     14.75691
_cell_angle_alpha  89.94320
_cell_angle_beta   107.74474
_cell_angle_gamma  89.67666
_cell_volume       678.84747
_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 0.70899 0.40138 0.46745 1.00000
  Rb2 Rb 0.55743 0.86130 0.30913 1.00000
  Bi1 Bi 0.83095 0.20485 0.07071 1.00000
  I1 I 0.19308 0.19777 0.92507 1.00000
  I2 I 0.82971 0.53708 0.07469 1.00000
  I3 I 0.06145 0.57512 0.31216 1.00000
  I4 I 0.62698 0.55935 0.87484 1.00000
  I5 I 0.85863 0.91814 0.09729 1.00000
  I6 I 0.37047 0.57646 0.63897 1.00000
  I7 I 0.47219 0.22958 0.22012 1.00000
  I8 I 0.29201 0.84006 0.55507 1.00000
  I9 I 0.19811 0.09891 0.45450 1.00000
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