Cr4OF11
Alexandria ALEXAlex-ID: agm005283638 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB4C11_4_spg3
CrO2 CrF3 CrOF3
2023-05-07 10:26:30.579716
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005283638).
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 agm005283638
data_agm005283638
_cell_length_a 5.05093
_cell_length_b 5.33154
_cell_length_c 7.39813
_cell_angle_alpha 94.25848
_cell_angle_beta 89.98074
_cell_angle_gamma 90.85686
_cell_volume 198.65366
_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
Cr1 Cr 0.50134 0.49974 0.49938 1.00000
Cr2 Cr 0.48710 0.48958 0.00095 1.00000
Cr3 Cr 0.00100 0.99993 0.49937 1.00000
Cr4 Cr 0.00962 0.01210 0.00139 1.00000
O1 O 0.18969 0.30958 0.06216 1.00000
F1 F 0.12398 0.99954 0.74954 1.00000
F2 F 0.18713 0.68631 0.44080 1.00000
F3 F 0.31620 0.18482 0.43397 1.00000
F4 F 0.30863 0.80858 0.05922 1.00000
F5 F 0.37815 0.49474 0.74909 1.00000
F6 F 0.62082 0.50252 0.24919 1.00000
F7 F 0.69135 0.18948 0.93765 1.00000
F8 F 0.68589 0.81480 0.56342 1.00000
F9 F 0.81536 0.31355 0.55883 1.00000
F10 F 0.80405 0.69500 0.94522 1.00000
F11 F 0.87969 0.99974 0.24984 1.00000
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