Fe4ICl8
Alexandria ALEXAlex-ID: agm097300544 · Space group: Cm (#8)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB4C8_787_spg8
I FeCl2
2025-06-21 02:11:56
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm097300544).
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 agm097300544
data_agm097300544
_cell_length_a 3.67405
_cell_length_b 9.87189
_cell_length_c 10.27104
_cell_angle_alpha 103.68702
_cell_angle_beta 89.93061
_cell_angle_gamma 100.76064
_cell_volume 355.22467
_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 0.20948 0.03117 0.15847 1.00000
Fe2 Fe 0.01813 0.65157 0.24283 1.00000
Fe3 Fe 0.94300 0.50239 0.61671 1.00000
Fe4 Fe 0.71318 0.04395 0.53706 1.00000
I1 I 0.76812 0.14747 0.04010 1.00000
Cl1 Cl 0.09218 0.79762 0.07499 1.00000
Cl2 Cl 0.45229 0.51923 0.12529 1.00000
Cl3 Cl 0.83652 0.28992 0.67172 1.00000
Cl4 Cl 0.93446 0.48529 0.39647 1.00000
Cl5 Cl 0.25261 0.12011 0.38609 1.00000
Cl6 Cl 0.59329 0.80280 0.37617 1.00000
Cl7 Cl 0.50548 0.62753 0.71758 1.00000
Cl8 Cl 0.18126 0.98093 0.65651 1.00000
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