CoPO4F
Alexandria ALEXAlex-ID: agm005230770 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD4_71_spg2
Co(PO3)2 Co(OF)2
2023-05-06 20:27:50.220661
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005230770).
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 agm005230770
data_agm005230770
_cell_length_a 5.22776
_cell_length_b 5.05690
_cell_length_c 7.20679
_cell_angle_alpha 108.35799
_cell_angle_beta 108.16061
_cell_angle_gamma 98.43559
_cell_volume 165.36251
_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
Co1 Co 0.00000 0.00000 0.00000 1.00000
Co2 Co 0.00000 0.00000 0.50000 1.00000
P1 P 0.33700 0.67691 0.23774 1.00000
P2 P 0.66300 0.32309 0.76226 1.00000
O1 O 0.68346 0.10220 0.87356 1.00000
O2 O 0.77249 0.63304 0.93560 1.00000
O3 O 0.81206 0.28149 0.60628 1.00000
O4 O 0.34658 0.28416 0.64848 1.00000
O5 O 0.22751 0.36696 0.06440 1.00000
O6 O 0.18794 0.71851 0.39372 1.00000
O7 O 0.65342 0.71584 0.35152 1.00000
O8 O 0.31654 0.89780 0.12644 1.00000
F1 F 0.05473 0.87614 0.74865 1.00000
F2 F 0.94527 0.12386 0.25135 1.00000
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