I6OF8
Alexandria ALEXAlex-ID: agm072961561 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB6C8_1090_spg1
IOF3 I IF5
2024-10-07 06:42:44.165685
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm072961561).
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 agm072961561
data_agm072961561
_cell_length_a 7.17240
_cell_length_b 8.66018
_cell_length_c 8.94013
_cell_angle_alpha 104.05249
_cell_angle_beta 100.95866
_cell_angle_gamma 120.24384
_cell_volume 431.82656
_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 0.30624 0.69389 0.61138 1.00000
I2 I 0.33585 0.14732 0.46921 1.00000
I3 I 0.01502 0.86381 0.06882 1.00000
I4 I 0.79449 0.38231 0.48374 1.00000
I5 I 0.54858 0.75135 0.40872 1.00000
I6 I 0.07514 0.25850 0.98744 1.00000
O1 O 0.91042 0.98822 0.91550 1.00000
F1 F 0.01585 0.67238 0.14066 1.00000
F2 F 0.14443 0.22715 0.78650 1.00000
F3 F 0.76274 0.81237 0.14932 1.00000
F4 F 0.21322 0.84301 0.95531 1.00000
F5 F 0.98407 0.25339 0.18042 1.00000
F6 F 0.34017 0.25719 0.10336 1.00000
F7 F 0.78424 0.20674 0.86210 1.00000
F8 F 0.76956 0.64238 0.87751 1.00000
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