FeI
Alexandria ALEXAlex-ID: agm004444355 · Space group: P6_3/m (#176)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB_2155_spg176
FeI2 Fe
2022-05-30 03:32:03.163123
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004444355).
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 agm004444355
data_agm004444355
_cell_length_a 10.39780
_cell_length_b 10.39780
_cell_length_c 3.96556
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 371.29412
_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
Fe1 Fe 0.57480 0.02031 0.25000 1.00000
Fe2 Fe 0.55449 0.57480 0.75000 1.00000
Fe3 Fe 0.97969 0.55449 0.25000 1.00000
Fe4 Fe 0.42520 0.97969 0.75000 1.00000
Fe5 Fe 0.44551 0.42520 0.25000 1.00000
Fe6 Fe 0.02031 0.44551 0.75000 1.00000
I1 I 0.85954 0.25896 0.25000 1.00000
I2 I 0.60058 0.85954 0.75000 1.00000
I3 I 0.74104 0.60058 0.25000 1.00000
I4 I 0.14046 0.74104 0.75000 1.00000
I5 I 0.39942 0.14046 0.25000 1.00000
I6 I 0.25896 0.39942 0.75000 1.00000
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