AuOF3
Alexandria ALEXAlex-ID: agm005774024 · Space group: P2_1/c (#14)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC3_8566_spg14
AuO2F3 AuF3
2023-07-05 08:11:43.639961
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005774024).
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 agm005774024
data_agm005774024
_cell_length_a 7.51893
_cell_length_b 5.28263
_cell_length_c 7.94258
_cell_angle_alpha 101.47846
_cell_angle_beta 90.00014
_cell_angle_gamma 90.00015
_cell_volume 309.16795
_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
Au1 Au 0.78541 0.56427 0.52593 1.00000
Au2 Au 0.21459 0.43573 0.47407 1.00000
Au3 Au 0.28541 0.93573 0.97407 1.00000
Au4 Au 0.71459 0.06427 0.02593 1.00000
O1 O 0.86506 0.32668 0.96892 1.00000
O2 O 0.13494 0.67332 0.03108 1.00000
O3 O 0.36506 0.17332 0.53108 1.00000
O4 O 0.63494 0.82668 0.46892 1.00000
F1 F 0.72269 0.31032 0.28269 1.00000
F2 F 0.27731 0.68968 0.71731 1.00000
F3 F 0.22269 0.18968 0.21730 1.00000
F4 F 0.77731 0.81032 0.78270 1.00000
F5 F 0.40687 0.60658 0.36948 1.00000
F6 F 0.59313 0.39342 0.63052 1.00000
F7 F 0.90687 0.89342 0.13052 1.00000
F8 F 0.09313 0.10658 0.86948 1.00000
F9 F 0.01785 0.69959 0.42538 1.00000
F10 F 0.98215 0.30041 0.57462 1.00000
F11 F 0.51785 0.80041 0.07462 1.00000
F12 F 0.48215 0.19959 0.92538 1.00000
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