La3ReI2
Alexandria ALEXAlex-ID: agm005831366 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_5_spg15
La10Re2I15 La Re
2023-08-18 08:35:18.923471
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005831366).
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 agm005831366
data_agm005831366
_cell_length_a 7.76043
_cell_length_b 8.58969
_cell_length_c 7.67002
_cell_angle_alpha 80.46638
_cell_angle_beta 59.60930
_cell_angle_gamma 70.88936
_cell_volume 416.72320
_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 0.56743 0.19638 0.38869 1.00000
La2 La 0.68068 0.80805 1.00000 1.00000
La3 La 0.43257 0.80362 0.61131 1.00000
La4 La 0.04388 0.80362 0.38869 1.00000
La5 La 0.95612 0.19638 0.61131 1.00000
La6 La 0.31932 0.19195 0.00000 1.00000
Re1 Re 0.32902 1.00000 0.34197 1.00000
Re2 Re 0.67098 0.00000 0.65803 1.00000
I1 I 0.00000 0.00000 0.00000 1.00000
I2 I 0.50000 0.50000 0.00000 1.00000
I3 I 0.84509 0.50000 0.30982 1.00000
I4 I 0.15491 0.50000 0.69018 1.00000
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