Cr4OF11
Alexandria ALEXAlex-ID: agm005245783 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB4C11_34_spg1
CrO2 CrF3 CrOF3
2023-05-07 13:30:33.184753
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005245783).
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 agm005245783
data_agm005245783
_cell_length_a 5.53320
_cell_length_b 5.50056
_cell_length_c 9.76228
_cell_angle_alpha 111.15698
_cell_angle_beta 84.98890
_cell_angle_gamma 115.46181
_cell_volume 249.36820
_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 0.74634 0.00164 0.25293 1.00000
Cr2 Cr 0.49853 0.99946 0.49566 1.00000
Cr3 Cr 0.24768 0.00189 0.74822 1.00000
Cr4 Cr 0.99944 0.00452 0.00118 1.00000
O1 O 0.49040 0.12830 0.34615 1.00000
F1 F 0.51183 0.85834 0.65439 1.00000
F2 F 0.37890 0.17254 0.95831 1.00000
F3 F 0.52668 0.68574 0.32444 1.00000
F4 F 0.97903 0.30928 0.18081 1.00000
F5 F 0.98391 0.14715 0.84581 1.00000
F6 F 0.11954 0.82840 0.53658 1.00000
F7 F 0.88464 0.16464 0.46208 1.00000
F8 F 0.01911 0.86247 0.15515 1.00000
F9 F 0.01446 0.69736 0.82262 1.00000
F10 F 0.48075 0.30603 0.67236 1.00000
F11 F 0.61876 0.83223 0.04329 1.00000
Get direct link