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RbIrF4

Alexandria ALEX

Alex-ID: agm002270620 · Space group: C2/c (#15)

Basic Information

Formula
RbIrF4
Alex-ID
agm002270620
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
193.58
ų
Cell a
5.3179
Å
Cell b
5.3764
Å
Cell c
7.8441
Å
α angle
110.06
°
β angle
111.75
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbIrF4
Ir
2.00 · 16.7%
Rb
2.00 · 16.7%
F
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1238
eV/atom
Formation energy
-2.1379
eV/atom
Corrected total energy
-56.6762
eV
Raw total energy
-56.6762
eV

Electronic Structure

Indirect band gap
0.9337
eV
Direct band gap
0.9422
eV
DOS at Fermi level
-0.0842
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_52_spg15

Decomposition

RbIrF6 Rb2IrF6 Ir

Computed at

2019-01-04 17:48:08

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: agm002270620).

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 agm002270620
data_agm002270620
_cell_length_a     5.31793
_cell_length_b     5.37640
_cell_length_c     7.84410
_cell_angle_alpha  110.05752
_cell_angle_beta   111.75277
_cell_angle_gamma  89.99925
_cell_volume       193.58242
_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
  Ir1 Ir 1.00000 0.50000 1.00000 1.00000
  Ir2 Ir 0.50000 1.00000 1.00000 1.00000
  Rb1 Rb 0.24997 0.23981 0.49991 1.00000
  Rb2 Rb 0.75004 0.76020 0.50010 1.00000
  F1 F 0.12955 0.13378 0.92563 1.00000
  F2 F 0.87187 0.40879 0.70546 1.00000
  F3 F 0.37177 0.79641 0.70547 1.00000
  F4 F 0.37049 0.70822 0.07439 1.00000
  F5 F 0.87045 0.86623 0.07437 1.00000
  F6 F 0.62951 0.29178 0.92561 1.00000
  F7 F 0.12813 0.59121 0.29454 1.00000
  F8 F 0.62823 0.20359 0.29453 1.00000
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