CdOF3
Alexandria ALEXAlex-ID: agm005779437 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC3_6963_spg12
OF CdF2
2023-07-05 09:49:59.459506
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005779437).
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 agm005779437
data_agm005779437
_cell_length_a 3.52624
_cell_length_b 6.19992
_cell_length_c 6.96152
_cell_angle_alpha 82.77497
_cell_angle_beta 104.50884
_cell_angle_gamma 90.05028
_cell_volume 146.09785
_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
Cd1 Cd 0.21345 0.76895 0.42663 1.00000
Cd2 Cd 0.78654 0.23105 0.57337 1.00000
O1 O 0.49047 0.59474 0.98034 1.00000
O2 O 0.50954 0.40526 0.01966 1.00000
F1 F 0.04392 0.73284 0.08617 1.00000
F2 F 0.95609 0.26716 0.91383 1.00000
F3 F 0.66808 0.98656 0.33444 1.00000
F4 F 0.33191 0.01343 0.66556 1.00000
F5 F 0.80317 0.60674 0.60810 1.00000
F6 F 0.19682 0.39326 0.39190 1.00000
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