LiIr2F8
Alexandria ALEXAlex-ID: agm005997258 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C8_1441_spg71
IrF4 LiIrF6 Ir
2023-09-26 23:51:12
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005997258).
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
@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…
# CIF generated by HEAS from Alexandria entry agm005997258
data_agm005997258
_cell_length_a 3.95717
_cell_length_b 6.37916
_cell_length_c 7.94827
_cell_angle_alpha 130.00844
_cell_angle_beta 89.96503
_cell_angle_gamma 105.24030
_cell_volume 144.37616
_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 1.00000 1.00000
Ir1 Ir 0.12151 0.26220 0.63009 1.00000
Ir2 Ir 0.87849 0.73780 0.36988 1.00000
F1 F 0.36260 0.70032 0.36147 1.00000
F2 F 0.63740 0.29968 0.63849 1.00000
F3 F 0.85606 0.71600 0.11896 1.00000
F4 F 0.12609 0.26101 0.38879 1.00000
F5 F 0.30791 0.71172 0.85753 1.00000
F6 F 0.14394 0.28401 0.88103 1.00000
F7 F 0.87391 0.73897 0.61118 1.00000
F8 F 0.69209 0.28828 0.14247 1.00000
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