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Rb2IBr6

Alexandria ALEX

Alex-ID: agm005776989 · Space group: P2_1/c (#14)

Basic Information

Formula
Rb2IBr6
Alex-ID
agm005776989
Elements
3
Sites
18
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
716.26
ų
Cell a
7.4372
Å
Cell b
8.7968
Å
Cell c
10.9493
Å
α angle
90.00
°
β angle
90.83
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2IBr6
Rb
4.00 · 22.2%
I
2.00 · 11.1%
Br
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0866
eV/atom
Formation energy
-0.7433
eV/atom
Corrected total energy
-40.4252
eV
Raw total energy
-40.4252
eV

Electronic Structure

Indirect band gap
0.1994
eV
Direct band gap
0.3836
eV
DOS at Fermi level
3.5120
Total magnetisation
2.0744
μB

Additional Information

Prototype ID

AB2C6_406_spg128

Decomposition

RbIBr4 RbBr3 RbIBr2

Computed at

2023-07-06 13:25:32.666019

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: agm005776989).

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 agm005776989
data_agm005776989
_cell_length_a     7.43718
_cell_length_b     8.79676
_cell_length_c     10.94934
_cell_angle_alpha  89.99999
_cell_angle_beta   90.83387
_cell_angle_gamma  90.00000
_cell_volume       716.26331
_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 0.96094 0.58365 0.73238 1.00000
  Rb2 Rb 0.53906 0.08365 0.76762 1.00000
  Rb3 Rb 0.46094 0.91635 0.23238 1.00000
  Rb4 Rb 0.03906 0.41635 0.26762 1.00000
  I1 I 0.50000 0.50000 0.00000 1.00000
  I2 I 0.00000 0.00000 0.50000 1.00000
  Br1 Br 0.94549 0.00059 0.25574 1.00000
  Br2 Br 0.69732 0.83120 0.52744 1.00000
  Br3 Br 0.72494 0.80847 0.97203 1.00000
  Br4 Br 0.77506 0.30847 0.52797 1.00000
  Br5 Br 0.80268 0.33120 0.97256 1.00000
  Br6 Br 0.55451 0.50059 0.24426 1.00000
  Br7 Br 0.05451 0.99941 0.74426 1.00000
  Br8 Br 0.30268 0.16880 0.47256 1.00000
  Br9 Br 0.27506 0.19153 0.02797 1.00000
  Br10 Br 0.22494 0.69153 0.47203 1.00000
  Br11 Br 0.19732 0.66880 0.02744 1.00000
  Br12 Br 0.44549 0.49941 0.75574 1.00000
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