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Rb2Al3InF12

Alexandria ALEX

Alex-ID: agm004497477 · Space group: R-3m (#166)

Basic Information

Formula
Rb2Al3InF12
Alex-ID
agm004497477
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
278.36
ų
Cell a
7.5200
Å
Cell b
7.5200
Å
Cell c
7.5200
Å
α angle
56.78
°
β angle
56.78
°
γ angle
56.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Al3InF12
Rb
2.00 · 11.1%
Al
3.00 · 16.7%
In
1.00 · 5.6%
F
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0108
eV/atom
Formation energy
-3.5092
eV/atom
Corrected total energy
-96.1534
eV
Raw total energy
-96.1534
eV

Electronic Structure

Indirect band gap
4.3618
eV
Direct band gap
4.4223
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D12_116_spg166

Decomposition

RbAl3In2F12 RbAlF4

Computed at

2022-06-19 08:06:04.427144

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: agm004497477).

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 agm004497477
data_agm004497477
_cell_length_a     7.52001
_cell_length_b     7.52001
_cell_length_c     7.52001
_cell_angle_alpha  56.78130
_cell_angle_beta   56.78130
_cell_angle_gamma  56.78130
_cell_volume       278.36327
_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 0.62391 0.62391 0.62391 1.00000
  Rb2 Rb 0.37609 0.37609 0.37609 1.00000
  Al1 Al 0.50000 0.00000 0.00000 1.00000
  Al2 Al 0.00000 0.50000 0.00000 1.00000
  Al3 Al 0.00000 0.00000 0.50000 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  F1 F 0.28167 0.28167 0.90603 1.00000
  F2 F 0.88695 0.88695 0.44611 1.00000
  F3 F 0.44611 0.88695 0.88695 1.00000
  F4 F 0.90603 0.28167 0.28167 1.00000
  F5 F 0.88695 0.44611 0.88695 1.00000
  F6 F 0.28167 0.90603 0.28167 1.00000
  F7 F 0.71833 0.71833 0.09397 1.00000
  F8 F 0.11305 0.11305 0.55389 1.00000
  F9 F 0.55389 0.11305 0.11305 1.00000
  F10 F 0.09397 0.71833 0.71833 1.00000
  F11 F 0.11305 0.55389 0.11305 1.00000
  F12 F 0.71833 0.09397 0.71833 1.00000
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