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Li3IrF6

Alexandria ALEX

Alex-ID: agm005223963 · Space group: R-3 (#148)

Basic Information

Formula
Li3IrF6
Alex-ID
agm005223963
Elements
3
Sites
10
Space group
R-3 (#148)
Crystal system
trigonal
Volume
114.37
ų
Cell a
6.0357
Å
Cell b
6.0356
Å
Cell c
6.0376
Å
α angle
115.71
°
β angle
115.80
°
γ angle
115.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3IrF6
Li
3.00 · 30.0%
Ir
1.00 · 10.0%
F
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1451
eV/atom
Formation energy
-2.4794
eV/atom
Corrected total energy
-47.9194
eV
Raw total energy
-47.9194
eV

Electronic Structure

Indirect band gap
1.8581
eV
Direct band gap
1.8581
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_870_spg148

Decomposition

Li2IrF6 Ir LiF

Computed at

2023-04-21 06:38:10.428821

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: agm005223963).

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 agm005223963
data_agm005223963
_cell_length_a     6.03573
_cell_length_b     6.03558
_cell_length_c     6.03765
_cell_angle_alpha  115.70741
_cell_angle_beta   115.79638
_cell_angle_gamma  115.71502
_cell_volume       114.36927
_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
  Li1 Li 0.00000 0.00000 0.50000 1.00000
  Li2 Li 0.00000 0.50000 0.00000 1.00000
  Li3 Li 0.50000 0.00000 0.00000 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
  F1 F 0.61469 0.97713 0.74554 1.00000
  F2 F 0.38531 0.02287 0.25446 1.00000
  F3 F 0.97723 0.74588 0.61533 1.00000
  F4 F 0.02277 0.25412 0.38467 1.00000
  F5 F 0.74616 0.61558 0.97777 1.00000
  F6 F 0.25384 0.38442 0.02223 1.00000
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