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K3IrF6

Alexandria ALEX

Alex-ID: agm005236998 · Space group: R-3m (#166)

Basic Information

Formula
K3IrF6
Alex-ID
agm005236998
Elements
3
Sites
10
Space group
R-3m (#166)
Crystal system
trigonal
Volume
272.28
ų
Cell a
6.6936
Å
Cell b
6.6900
Å
Cell c
6.6959
Å
α angle
102.96
°
β angle
102.95
°
γ angle
103.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3IrF6
K
3.00 · 30.0%
Ir
1.00 · 10.0%
F
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0611
eV/atom
Formation energy
-2.5089
eV/atom
Corrected total energy
-45.7797
eV
Raw total energy
-45.7797
eV

Electronic Structure

Indirect band gap
2.2873
eV
Direct band gap
2.2873
eV
DOS at Fermi level
0.0000
Total magnetisation
0.1953
μB

Additional Information

Prototype ID

AB3C6_3_spg2

Decomposition

K2IrF6 Ir KF

Computed at

2023-04-21 05:49:50.743560

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: agm005236998).

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 agm005236998
data_agm005236998
_cell_length_a     6.69358
_cell_length_b     6.69001
_cell_length_c     6.69595
_cell_angle_alpha  102.96089
_cell_angle_beta   102.94791
_cell_angle_gamma  103.17884
_cell_volume       272.28150
_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
  K1 K 0.00000 0.00000 0.50000 1.00000
  K2 K 0.50000 0.00000 0.00000 1.00000
  K3 K 0.00000 0.50000 0.00000 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
  F1 F 0.93149 0.22038 0.22064 1.00000
  F2 F 0.06851 0.77962 0.77936 1.00000
  F3 F 0.22030 0.93154 0.22060 1.00000
  F4 F 0.77970 0.06846 0.77940 1.00000
  F5 F 0.22101 0.22096 0.93116 1.00000
  F6 F 0.77899 0.77904 0.06884 1.00000
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