La6Fe2HI3
Alexandria ALEXAlex-ID: agm006710596 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3D6_1_spg12
La4FeI4 LaHI La2Fe2I La
2024-02-25 08:06:15
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006710596).
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 agm006710596
data_agm006710596
_cell_length_a 7.05890
_cell_length_b 7.05890
_cell_length_c 8.55584
_cell_angle_alpha 82.15702
_cell_angle_beta 82.15702
_cell_angle_gamma 120.06529
_cell_volume 354.92648
_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 0.59528 0.93854 0.18226 1.00000
La2 La 0.71769 0.71769 0.81803 1.00000
La3 La 0.40472 0.06146 0.81774 1.00000
La4 La 0.93854 0.59528 0.18226 1.00000
La5 La 0.28231 0.28231 0.18197 1.00000
La6 La 0.06146 0.40472 0.81774 1.00000
Fe1 Fe 0.66646 0.33354 0.00000 1.00000
Fe2 Fe 0.33354 0.66646 0.00000 1.00000
H1 H 0.00000 0.00000 0.00000 1.00000
I1 I 0.83172 0.16828 0.50000 1.00000
I2 I 0.16828 0.83172 0.50000 1.00000
I3 I 0.50000 0.50000 0.50000 1.00000
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