Navigation

HEAS Data Platform · Materials Science Database

Rb2IF5

Alexandria ALEX

Alex-ID: agm003469366 · Space group: P-1 (#2)

Basic Information

Formula
Rb2IF5
Alex-ID
agm003469366
Elements
3
Sites
8
Space group
P-1 (#2)
Crystal system
triclinic
Volume
187.16
ų
Cell a
8.4443
Å
Cell b
7.0271
Å
Cell c
8.3439
Å
α angle
126.38
°
β angle
151.88
°
γ angle
60.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2IF5
Rb
2.00 · 25.0%
I
1.00 · 12.5%
F
5.00 · 62.5%

Energy & Stability

Energy above hull
0.0266
eV/atom
Formation energy
-2.4054
eV/atom
Corrected total energy
-29.8314
eV
Raw total energy
-29.8314
eV

Electronic Structure

Indirect band gap
3.0027
eV
Direct band gap
3.0588
eV
DOS at Fermi level
0.0000
Total magnetisation
0.1335
μB

Additional Information

Prototype ID

AB2C5_532_spg2

Decomposition

RbIF4 RbF

Computed at

2022-03-23 22:40:04.744330

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: agm003469366).

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 agm003469366
data_agm003469366
_cell_length_a     8.44430
_cell_length_b     7.02706
_cell_length_c     8.34395
_cell_angle_alpha  126.37981
_cell_angle_beta   151.87742
_cell_angle_gamma  60.68968
_cell_volume       187.15721
_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 0.42723 0.65184 0.81394 1.00000
  Rb2 Rb 0.51714 0.29243 0.19968 1.00000
  I1 I 0.97226 0.97210 0.00677 1.00000
  F1 F 0.78467 0.26056 0.09220 1.00000
  F2 F 0.28331 0.21122 0.27622 1.00000
  F3 F 0.66092 0.73359 0.73747 1.00000
  F4 F 0.15931 0.68310 0.92085 1.00000
  F5 F 0.97216 0.97217 0.50687 1.00000
Get direct link