La2IrF
Alexandria ALEXAlex-ID: agm005776609 · Space group: R-3 (#148)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2_128_spg148
La5Ir3 LaF3
2023-07-12 02:53:49.444752
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005776609).
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 agm005776609
data_agm005776609
_cell_length_a 9.29230
_cell_length_b 9.29230
_cell_length_c 9.29230
_cell_angle_alpha 106.62681
_cell_angle_beta 106.62681
_cell_angle_gamma 106.62681
_cell_volume 674.90143
_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
La1 La 0.74935 0.59102 0.17816 1.00000
La2 La 0.17816 0.74935 0.59102 1.00000
La3 La 0.40898 0.82184 0.25065 1.00000
La4 La 0.59102 0.17816 0.74935 1.00000
La5 La 0.25065 0.40898 0.82184 1.00000
La6 La 0.82184 0.25065 0.40898 1.00000
La7 La 0.64534 0.88378 0.97110 1.00000
La8 La 0.97110 0.64534 0.88378 1.00000
La9 La 0.88378 0.97110 0.64534 1.00000
La10 La 0.35466 0.11622 0.02890 1.00000
La11 La 0.02890 0.35466 0.11622 1.00000
La12 La 0.11622 0.02890 0.35466 1.00000
Ir1 Ir 0.24537 0.08920 0.68919 1.00000
Ir2 Ir 0.75463 0.91080 0.31081 1.00000
Ir3 Ir 0.91080 0.31081 0.75463 1.00000
Ir4 Ir 0.31081 0.75463 0.91080 1.00000
Ir5 Ir 0.08920 0.68919 0.24537 1.00000
Ir6 Ir 0.68919 0.24537 0.08920 1.00000
F1 F 0.38259 0.08905 0.29905 1.00000
F2 F 0.08905 0.29905 0.38259 1.00000
F3 F 0.29905 0.38259 0.08905 1.00000
F4 F 0.61741 0.91095 0.70095 1.00000
F5 F 0.91095 0.70095 0.61741 1.00000
F6 F 0.70095 0.61741 0.91095 1.00000
