H3OF
Alexandria ALEXAlex-ID: agm005752460 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC3_7878_spg2
H3OF
2023-07-04 03:01:53.868946
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005752460).
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 agm005752460
data_agm005752460
_cell_length_a 3.41922
_cell_length_b 5.05511
_cell_length_c 4.40839
_cell_angle_alpha 91.03847
_cell_angle_beta 90.71686
_cell_angle_gamma 95.83179
_cell_volume 75.78227
_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
H1 H 0.18555 0.76151 0.45184 1.00000
H2 H 0.81444 0.23848 0.54815 1.00000
H3 H 0.80649 0.51901 0.74865 1.00000
H4 H 0.19351 0.48099 0.25134 1.00000
H5 H 0.81473 0.23691 0.93460 1.00000
H6 H 0.18527 0.76309 0.06541 1.00000
O1 O 0.70133 0.31514 0.74275 1.00000
O2 O 0.29867 0.68486 0.25726 1.00000
F1 F 0.99677 0.77959 0.75525 1.00000
F2 F 0.00323 0.22041 0.24476 1.00000
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