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Rb(IBr3)2

Alexandria ALEX

Alex-ID: agm005708580 · Space group: C2/m (#12)

Basic Information

Formula
Rb(IBr3)2
Alex-ID
agm005708580
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
398.76
ų
Cell a
8.3780
Å
Cell b
8.2196
Å
Cell c
8.0088
Å
α angle
67.08
°
β angle
58.47
°
γ angle
59.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb(IBr3)2
Rb
1.00 · 11.1%
I
2.00 · 22.2%
Br
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0958
eV/atom
Formation energy
-0.3427
eV/atom
Corrected total energy
-17.1891
eV
Raw total energy
-17.1891
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.8174
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1917_spg12

Decomposition

RbIBr4 IBr Br

Computed at

2023-07-06 13:21:46.310528

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: agm005708580).

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 agm005708580
data_agm005708580
_cell_length_a     8.37795
_cell_length_b     8.21960
_cell_length_c     8.00878
_cell_angle_alpha  67.07607
_cell_angle_beta   58.46847
_cell_angle_gamma  59.36901
_cell_volume       398.75644
_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 0.50000 0.50000 0.50000 1.00000
  I1 I 0.85409 0.47149 0.82033 1.00000
  I2 I 0.14591 0.52851 0.17967 1.00000
  Br1 Br 0.38961 0.23838 0.98239 1.00000
  Br2 Br 0.61039 0.76162 0.01761 1.00000
  Br3 Br 0.83141 0.17080 0.16638 1.00000
  Br4 Br 0.12196 0.19062 0.56547 1.00000
  Br5 Br 0.16859 0.82920 0.83362 1.00000
  Br6 Br 0.87804 0.80938 0.43453 1.00000
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