FeCl3
Alexandria ALEXAlex-ID: agm005497065 · Space group: Pmmn (#59)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3_959_spg59
FeCl3
2023-03-18 17:43:07.344834
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005497065).
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 agm005497065
data_agm005497065
_cell_length_a 3.46695
_cell_length_b 4.81135
_cell_length_c 12.63194
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 210.70946
_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 0.73536 0.00000 0.00000 1.00000
Fe2 Fe 0.26464 0.50000 0.50000 1.00000
Cl1 Cl 0.73489 0.50000 0.00000 1.00000
Cl2 Cl 0.26511 0.00000 0.50000 1.00000
Cl3 Cl 0.23518 0.00000 0.86858 1.00000
Cl4 Cl 0.23518 0.00000 0.13142 1.00000
Cl5 Cl 0.76482 0.50000 0.36858 1.00000
Cl6 Cl 0.76482 0.50000 0.63142 1.00000
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