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Rb3IrF7

Alexandria ALEX

Alex-ID: agm005955367 · Space group: Cm (#8)

Basic Information

Formula
Rb3IrF7
Alex-ID
agm005955367
Elements
3
Sites
11
Space group
Cm (#8)
Crystal system
monoclinic
Volume
230.35
ų
Cell a
5.9449
Å
Cell b
5.9449
Å
Cell c
7.1541
Å
α angle
73.09
°
β angle
73.09
°
γ angle
90.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3IrF7
Rb
3.00 · 27.3%
Ir
1.00 · 9.1%
F
7.00 · 63.6%

Energy & Stability

Energy above hull
0.0415
eV/atom
Formation energy
-2.5267
eV/atom
Corrected total energy
-49.5017
eV
Raw total energy
-49.5017
eV

Electronic Structure

Indirect band gap
0.0102
eV
Direct band gap
0.0230
eV
DOS at Fermi level
10.2696
Total magnetisation
1.0121
μB

Additional Information

Prototype ID

AB3C7_11_spg8

Decomposition

Rb2IrF6 RbF

Computed at

2023-08-11 23:42:43.306632

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: agm005955367).

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 agm005955367
data_agm005955367
_cell_length_a     5.94494
_cell_length_b     5.94494
_cell_length_c     7.15409
_cell_angle_alpha  73.09223
_cell_angle_beta   73.09220
_cell_angle_gamma  90.27665
_cell_volume       230.34929
_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 0.81208 0.27858 0.47680 1.00000
  Rb2 Rb 0.51271 0.51271 0.00985 1.00000
  Rb3 Rb 0.27858 0.81208 0.47680 1.00000
  Ir1 Ir 0.01561 0.01561 0.98100 1.00000
  F1 F 0.14541 0.14541 0.15827 1.00000
  F2 F 0.69997 0.03229 0.16255 1.00000
  F3 F 0.98939 0.33404 0.80892 1.00000
  F4 F 0.03229 0.69997 0.16255 1.00000
  F5 F 0.42010 0.42010 0.40191 1.00000
  F6 F 0.33404 0.98939 0.80892 1.00000
  F7 F 0.88483 0.88483 0.80244 1.00000
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