Fe(HI3)2
Alexandria ALEXAlex-ID: agm005685598 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C6_2455_spg2
H6I I FeI2
2023-07-07 09:06:40.488155
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005685598).
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
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# CIF generated by HEAS from Alexandria entry agm005685598
data_agm005685598
_cell_length_a 4.18642
_cell_length_b 13.74538
_cell_length_c 8.12991
_cell_angle_alpha 46.11140
_cell_angle_beta 78.20711
_cell_angle_gamma 86.81920
_cell_volume 327.56817
_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 0.00000 0.50000 0.50000 1.00000
H1 H 0.98881 0.83412 0.99857 1.00000
H2 H 0.01119 0.16588 0.00143 1.00000
I1 I 0.86895 0.86085 0.70902 1.00000
I2 I 0.13105 0.13915 0.29098 1.00000
I3 I 0.94241 0.21740 0.75085 1.00000
I4 I 0.38240 0.45665 0.78771 1.00000
I5 I 0.05759 0.78260 0.24915 1.00000
I6 I 0.61760 0.54335 0.21229 1.00000
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