FeHCI
Alexandria ALEXAlex-ID: agm002014672 · Space group: Cm (#8)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD_140_spg8
H4C Fe C FeI2
2021-09-17 21:07:30
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002014672).
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 agm002014672
data_agm002014672
_cell_length_a 5.72833
_cell_length_b 3.20423
_cell_length_c 4.02838
_cell_angle_alpha 90.02085
_cell_angle_beta 87.31477
_cell_angle_gamma 74.13003
_cell_volume 71.03746
_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
I1 I 0.80601 0.36997 0.80205 1.00000
H1 H 0.27919 0.13984 0.56020 1.00000
C1 C 0.21617 0.66992 0.22201 1.00000
Fe1 Fe 0.10257 0.22539 0.29139 1.00000
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