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RbInF4

Alexandria ALEX

Alex-ID: agm078449459 · Space group: C2/c (#15)

Basic Information

Formula
RbInF4
Alex-ID
agm078449459
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
223.69
ų
Cell a
7.4539
Å
Cell b
7.4539
Å
Cell c
6.0677
Å
α angle
76.56
°
β angle
103.44
°
γ angle
136.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbInF4
Rb
2.00 · 16.7%
In
2.00 · 16.7%
F
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0088
eV/atom
Formation energy
-2.9530
eV/atom
Corrected total energy
-54.2753
eV
Raw total energy
-54.2753
eV

Electronic Structure

Indirect band gap
4.3197
eV
Direct band gap
4.3197
eV
DOS at Fermi level
0.0000
Total magnetisation
0.2462
μB

Additional Information

Prototype ID

ABC4_828_spg15

Decomposition

RbIn2F7 Rb5In3F14

Computed at

2025-01-09 09:30:08

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: agm078449459).

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 agm078449459
data_agm078449459
_cell_length_a     7.45391
_cell_length_b     7.45391
_cell_length_c     6.06769
_cell_angle_alpha  76.55940
_cell_angle_beta   103.44060
_cell_angle_gamma  136.74258
_cell_volume       223.68622
_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 0.73751 0.73751 0.25000 1.00000
  Rb2 Rb 0.26249 0.26249 0.75000 1.00000
  In1 In 0.50000 0.00000 0.50000 1.00000
  In2 In 0.00000 0.50000 0.00000 1.00000
  F1 F 0.34891 0.78191 0.21463 1.00000
  F2 F 0.65109 0.21809 0.78537 1.00000
  F3 F 0.78191 0.34891 0.28537 1.00000
  F4 F 0.21809 0.65109 0.71463 1.00000
  F5 F 0.72536 0.92721 0.59563 1.00000
  F6 F 0.27464 0.07279 0.40437 1.00000
  F7 F 0.92721 0.72536 0.90437 1.00000
  F8 F 0.07279 0.27464 0.09563 1.00000
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