CrOF3
Alexandria ALEXAlex-ID: agm005238731 · Space group: P4_1 (#76)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC3_24_spg76
CrOF3
2023-05-08 13:38:18.109294
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005238731).
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 agm005238731
data_agm005238731
_cell_length_a 5.31399
_cell_length_b 5.31399
_cell_length_c 9.10946
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 257.23731
_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 0.57192 0.11957 0.75434 1.00000
Cr2 Cr 0.88043 0.57192 0.00434 1.00000
Cr3 Cr 0.11957 0.42808 0.50434 1.00000
Cr4 Cr 0.42808 0.88043 0.25434 1.00000
O1 O 0.31656 0.08529 0.83740 1.00000
O2 O 0.68344 0.91471 0.33740 1.00000
O3 O 0.91471 0.31656 0.08740 1.00000
O4 O 0.08529 0.68344 0.58740 1.00000
F1 F 0.95461 0.21244 0.62737 1.00000
F2 F 0.78756 0.95461 0.87737 1.00000
F3 F 0.13516 0.58407 0.88011 1.00000
F4 F 0.56209 0.67734 0.09198 1.00000
F5 F 0.21244 0.04539 0.37737 1.00000
F6 F 0.41593 0.13516 0.13011 1.00000
F7 F 0.04539 0.78756 0.12737 1.00000
F8 F 0.67734 0.43791 0.84198 1.00000
F9 F 0.32266 0.56209 0.34198 1.00000
F10 F 0.58407 0.86484 0.63011 1.00000
F11 F 0.43791 0.32266 0.59198 1.00000
F12 F 0.86484 0.41593 0.38011 1.00000
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