IOF2
Alexandria ALEXAlex-ID: agm005704651 · Space group: P2/c (#13)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2_9470_spg13
IO2F IOF3 I
2023-07-13 08:04:26.836584
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005704651).
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 agm005704651
data_agm005704651
_cell_length_a 5.45104
_cell_length_b 6.95097
_cell_length_c 10.02152
_cell_angle_alpha 90.24916
_cell_angle_beta 89.72741
_cell_angle_gamma 76.62834
_cell_volume 369.41178
_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 0.99620 0.25018 0.37706 1.00000
I2 I 0.00380 0.74982 0.62294 1.00000
I3 I 0.49856 0.25054 0.10007 1.00000
I4 I 0.50144 0.74946 0.89993 1.00000
O1 O 0.73200 0.60287 0.78448 1.00000
O2 O 0.26800 0.39713 0.21552 1.00000
O3 O 0.27246 0.89588 0.78571 1.00000
O4 O 0.72754 0.10412 0.21429 1.00000
F1 F 0.30448 0.03675 0.09748 1.00000
F2 F 0.69552 0.96325 0.90252 1.00000
F3 F 0.80635 0.53119 0.38716 1.00000
F4 F 0.19365 0.46881 0.61284 1.00000
F5 F 0.30749 0.53573 0.90163 1.00000
F6 F 0.69251 0.46427 0.09837 1.00000
F7 F 0.81399 0.03082 0.61612 1.00000
F8 F 0.18601 0.96918 0.38388 1.00000
Get direct link