FeHI3
Alexandria ALEXAlex-ID: agm005754753 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC3_8064_spg2
H6I I FeI2
2023-07-07 18:48:33.712982
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005754753).
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 agm005754753
data_agm005754753
_cell_length_a 7.12032
_cell_length_b 9.25539
_cell_length_c 11.73835
_cell_angle_alpha 40.13778
_cell_angle_beta 81.72565
_cell_angle_gamma 59.24362
_cell_volume 383.55713
_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 0.29526 0.59479 0.00030 1.00000
Fe2 Fe 0.70474 0.40521 0.99970 1.00000
H1 H 0.27455 0.00371 0.27333 1.00000
H2 H 0.72545 0.99629 0.72667 1.00000
I1 I 0.09678 0.90891 0.36580 1.00000
I2 I 0.90322 0.09109 0.63420 1.00000
I3 I 0.51886 0.80847 0.92455 1.00000
I4 I 0.48114 0.19153 0.07545 1.00000
I5 I 0.80874 0.52388 0.73483 1.00000
I6 I 0.19126 0.47612 0.26517 1.00000
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