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Rb2IF7

Alexandria ALEX

Alex-ID: agm082012208 · Space group: Fmm2 (#42)

Basic Information

Formula
Rb2IF7
Alex-ID
agm082012208
Elements
3
Sites
10
Space group
Fmm2 (#42)
Crystal system
orthorhombic
Volume
206.11
ų
Cell a
7.3250
Å
Cell b
7.2719
Å
Cell c
5.8571
Å
α angle
66.82
°
β angle
65.87
°
γ angle
47.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2IF7
Rb
2.00 · 20.0%
I
1.00 · 10.0%
F
7.00 · 70.0%

Energy & Stability

Energy above hull
0.0081
eV/atom
Formation energy
-2.4529
eV/atom
Corrected total energy
-37.9578
eV
Raw total energy
-37.9578
eV

Electronic Structure

Indirect band gap
3.9012
eV
Direct band gap
3.9186
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_870_spg1

Decomposition

Rb2IF7

Computed at

2025-02-23 23:54:51

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: agm082012208).

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 agm082012208
data_agm082012208
_cell_length_a     7.32497
_cell_length_b     7.27189
_cell_length_c     5.85707
_cell_angle_alpha  66.81978
_cell_angle_beta   65.86856
_cell_angle_gamma  47.31166
_cell_volume       206.10787
_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 0.60332 0.04579 0.39668 1.00000
  Rb2 Rb 0.95421 0.39668 0.04579 1.00000
  I1 I 0.30620 0.69380 0.69380 1.00000
  F1 F 0.07123 0.69959 0.57992 1.00000
  F2 F 0.42008 0.35074 0.92877 1.00000
  F3 F 0.30041 0.92877 0.35074 1.00000
  F4 F 0.64926 0.57992 0.69959 1.00000
  F5 F 0.55666 0.44334 0.44334 1.00000
  F6 F 0.21085 0.00535 0.78915 1.00000
  F7 F 0.99465 0.78915 0.00535 1.00000
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