Cr4OF11
Alexandria ALEXAlex-ID: agm005280096 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB4C11_3_spg1
CrO2 CrF3 CrOF3
2023-05-07 11:01:03.461917
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005280096).
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 agm005280096
data_agm005280096
_cell_length_a 5.06150
_cell_length_b 5.31852
_cell_length_c 8.88585
_cell_angle_alpha 71.60626
_cell_angle_beta 105.82942
_cell_angle_gamma 117.88280
_cell_volume 198.38412
_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 0.74088 0.25807 0.25620 1.00000
Cr2 Cr 0.50584 0.49431 0.49196 1.00000
Cr3 Cr 0.25261 0.74765 0.74878 1.00000
Cr4 Cr 0.99918 0.00096 0.00167 1.00000
O1 O 0.55986 0.43819 0.31172 1.00000
F1 F 0.43861 0.56181 0.68211 1.00000
F2 F 0.43453 0.18216 0.06737 1.00000
F3 F 0.50521 0.87517 0.37771 1.00000
F4 F 0.99287 0.62395 0.12725 1.00000
F5 F 0.06547 0.93570 0.81414 1.00000
F6 F 0.06555 0.31502 0.43808 1.00000
F7 F 0.93739 0.68422 0.56195 1.00000
F8 F 0.93206 0.06872 0.18778 1.00000
F9 F 0.00534 0.37605 0.87507 1.00000
F10 F 0.50020 0.12329 0.62294 1.00000
F11 F 0.56440 0.81473 0.93528 1.00000
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