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Li3IrF6

Alexandria ALEX

Alex-ID: agm005288352 · Space group: P-1 (#2)

Basic Information

Formula
Li3IrF6
Alex-ID
agm005288352
Elements
3
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
134.96
ų
Cell a
4.6284
Å
Cell b
5.7608
Å
Cell c
5.9467
Å
α angle
117.73
°
β angle
104.66
°
γ angle
88.67
°

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
0.1380
eV/atom
Formation energy
-2.4864
eV/atom
Corrected total energy
-47.9899
eV
Raw total energy
-47.9899
eV

Electronic Structure

Indirect band gap
1.8185
eV
Direct band gap
1.9270
eV
DOS at Fermi level
0.0000
Total magnetisation
0.1297
μB

Additional Information

Prototype ID

AB3C6_855_spg2

Decomposition

Li2IrF6 Ir LiF

Computed at

2023-04-21 06:17:37.733142

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: agm005288352).

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 agm005288352
data_agm005288352
_cell_length_a     4.62838
_cell_length_b     5.76082
_cell_length_c     5.94666
_cell_angle_alpha  117.72794
_cell_angle_beta   104.65509
_cell_angle_gamma  88.66631
_cell_volume       134.95530
_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 0.50000 0.50000 0.00000 1.00000
  Li2 Li 0.00000 0.00000 0.50000 1.00000
  Li3 Li 0.00000 0.50000 0.50000 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
  F1 F 0.22692 0.19379 0.39440 1.00000
  F2 F 0.77308 0.80621 0.60560 1.00000
  F3 F 0.25431 0.70140 0.85016 1.00000
  F4 F 0.74569 0.29860 0.14984 1.00000
  F5 F 0.15761 0.22775 0.86768 1.00000
  F6 F 0.84239 0.77225 0.13232 1.00000
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