CrOF3
Alexandria ALEXAlex-ID: agm005809250 · Space group: Fmmm (#69)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC3_8604_spg64
CrOF3
2023-07-07 23:51:51.196729
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005809250).
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 agm005809250
data_agm005809250
_cell_length_a 6.06111
_cell_length_b 7.93892
_cell_length_c 7.93620
_cell_angle_alpha 121.35324
_cell_angle_beta 89.99997
_cell_angle_gamma 90.00003
_cell_volume 326.11568
_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 0.75000 0.50000 0.50000 1.00000
Cr2 Cr 0.25000 0.50000 0.50000 1.00000
Cr3 Cr 0.25000 0.00000 1.00000 1.00000
Cr4 Cr 0.75000 1.00000 0.00000 1.00000
O1 O 0.89843 0.49997 0.99994 1.00000
O2 O 0.10157 0.50003 0.00006 1.00000
O3 O 0.39843 0.00003 0.50006 1.00000
O4 O 0.60157 0.99997 0.49994 1.00000
F1 F 0.75000 0.24999 0.25001 1.00000
F2 F 0.25000 0.75001 0.74999 1.00000
F3 F 0.25000 0.25001 0.24999 1.00000
F4 F 0.75000 0.74999 0.75001 1.00000
F5 F 0.50001 0.58836 0.40842 1.00000
F6 F 0.49999 0.41164 0.59158 1.00000
F7 F 0.00001 0.91164 0.09158 1.00000
F8 F 0.99999 0.08836 0.90842 1.00000
F9 F 0.99999 0.59148 0.41155 1.00000
F10 F 0.00001 0.40852 0.58845 1.00000
F11 F 0.49999 0.90852 0.08845 1.00000
F12 F 0.50001 0.09148 0.91155 1.00000
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