FeI3
Alexandria ALEXAlex-ID: agm080694527 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3_5145_spg2
FeI2 I
2025-02-26 21:07:06
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm080694527).
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 agm080694527
data_agm080694527
_cell_length_a 9.62277
_cell_length_b 11.02127
_cell_length_c 10.89829
_cell_angle_alpha 100.09866
_cell_angle_beta 115.28376
_cell_angle_gamma 110.10362
_cell_volume 908.04642
_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 0.30346 0.99616 0.02785 1.00000
Fe2 Fe 0.00124 0.94038 0.57454 1.00000
Fe3 Fe 0.11879 0.48184 0.20182 1.00000
Fe4 Fe 0.35787 0.37779 0.25719 1.00000
I1 I 0.53973 0.42844 0.52297 1.00000
I2 I 0.89671 0.49461 0.98350 1.00000
I3 I 0.47640 0.89422 0.97531 1.00000
I4 I 0.82580 0.06374 0.49432 1.00000
I5 I 0.30969 0.08096 0.65029 1.00000
I6 I 0.03002 0.21788 0.15349 1.00000
I7 I 0.45726 0.26859 0.09024 1.00000
I8 I 0.16332 0.60007 0.44586 1.00000
I9 I 0.26887 0.95394 0.23308 1.00000
I10 I 0.85866 0.70087 0.37525 1.00000
I11 I 0.98086 0.88719 0.80011 1.00000
I12 I 0.41132 0.61332 0.21417 1.00000
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