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Rb2InF5

Alexandria ALEX

Alex-ID: agm016790260 · Space group: C2/c (#15)

Basic Information

Formula
Rb2InF5
Alex-ID
agm016790260
Elements
3
Sites
16
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
332.17
ų
Cell a
7.1875
Å
Cell b
7.1875
Å
Cell c
8.5740
Å
α angle
72.67
°
β angle
107.33
°
γ angle
127.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2InF5
Rb
4.00 · 25.0%
In
2.00 · 12.5%
F
10.00 · 62.5%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-3.0025
eV/atom
Corrected total energy
-71.6544
eV
Raw total energy
-71.6544
eV

Electronic Structure

Indirect band gap
4.8263
eV
Direct band gap
4.8830
eV
DOS at Fermi level
0.0000
Total magnetisation
0.3741
μB

Additional Information

Prototype ID

AB2C5_5_spg15

Decomposition

Rb2InF5

Computed at

2024-12-08 08:29:15

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: agm016790260).

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 agm016790260
data_agm016790260
_cell_length_a     7.18747
_cell_length_b     7.18747
_cell_length_c     8.57400
_cell_angle_alpha  72.67346
_cell_angle_beta   107.32654
_cell_angle_gamma  127.33326
_cell_volume       332.17040
_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 0.64826 0.30888 0.33493 1.00000
  Rb2 Rb 0.30888 0.64826 0.16507 1.00000
  Rb3 Rb 0.69112 0.35174 0.83493 1.00000
  Rb4 Rb 0.35174 0.69112 0.66507 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  In2 In 0.00000 0.00000 0.50000 1.00000
  F1 F 0.89325 0.64746 0.08105 1.00000
  F2 F 0.90405 0.65260 0.54332 1.00000
  F3 F 0.34740 0.09595 0.04332 1.00000
  F4 F 0.64746 0.89325 0.41895 1.00000
  F5 F 0.35254 0.10675 0.58105 1.00000
  F6 F 0.06342 0.06342 0.25000 1.00000
  F7 F 0.65260 0.90405 0.95668 1.00000
  F8 F 0.09595 0.34740 0.45668 1.00000
  F9 F 0.10675 0.35254 0.91895 1.00000
  F10 F 0.93658 0.93658 0.75000 1.00000
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