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Rb6InF2

Alexandria ALEX

Alex-ID: agm097829329 · Space group: Pm (#6)

Basic Information

Formula
Rb6InF2
Alex-ID
agm097829329
Elements
3
Sites
9
Space group
Pm (#6)
Crystal system
monoclinic
Volume
670.90
ų
Cell a
7.7948
Å
Cell b
7.5612
Å
Cell c
11.3844
Å
α angle
89.42
°
β angle
90.38
°
γ angle
89.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb6InF2
Rb
6.00 · 66.7%
In
1.00 · 11.1%
F
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1843
eV/atom
Formation energy
-1.1266
eV/atom
Corrected total energy
-21.5559
eV
Raw total energy
-21.5559
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0209
eV
DOS at Fermi level
5.4033
Total magnetisation
0.3105
μB

Additional Information

Prototype ID

AB2C6_6248_spg6

Decomposition

Rb8In11 Rb RbF

Computed at

2025-04-08 13:23:09

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: agm097829329).

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 agm097829329
data_agm097829329
_cell_length_a     7.79476
_cell_length_b     7.56116
_cell_length_c     11.38437
_cell_angle_alpha  89.42104
_cell_angle_beta   90.37903
_cell_angle_gamma  89.56320
_cell_volume       670.89727
_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 0.50012 0.39957 0.92337 1.00000
  Rb2 Rb 0.49645 0.40257 0.57346 1.00000
  Rb3 Rb 0.00062 0.44999 0.24988 1.00000
  Rb4 Rb 0.99889 0.39278 0.76137 1.00000
  Rb5 Rb 0.50084 0.93208 0.24780 1.00000
  Rb6 Rb 0.50260 0.97220 0.74885 1.00000
  In1 In 0.50110 0.43655 0.24759 1.00000
  F1 F 0.30253 0.25666 0.74891 1.00000
  F2 F 0.69686 0.25760 0.74876 1.00000
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