ZrOF4
Alexandria ALEXAlex-ID: agm005279244 · Space group: I-42d (#122)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC4_759_spg122
O3F ZrOF2 ZrF4
2023-05-10 05:00:46.578749
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005279244).
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 agm005279244
data_agm005279244
_cell_length_a 8.14559
_cell_length_b 8.14559
_cell_length_c 8.14559
_cell_angle_alpha 117.40672
_cell_angle_beta 117.40672
_cell_angle_gamma 94.55363
_cell_volume 395.79393
_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
Zr1 Zr 0.37500 0.02437 0.14937 1.00000
Zr2 Zr 0.87500 0.22563 0.85063 1.00000
Zr3 Zr 0.97563 0.12500 0.35063 1.00000
Zr4 Zr 0.77437 0.62500 0.64937 1.00000
O1 O 0.59969 0.09969 0.50000 1.00000
O2 O 0.15031 0.15031 0.00000 1.00000
O3 O 0.90031 0.40031 0.50000 1.00000
O4 O 0.84969 0.84969 0.00000 1.00000
F1 F 0.40511 0.79957 0.18737 1.00000
F2 F 0.34489 0.03226 0.89446 1.00000
F3 F 0.61220 0.21774 0.81263 1.00000
F4 F 0.13780 0.45043 0.10554 1.00000
F5 F 0.20043 0.38780 0.60554 1.00000
F6 F 0.54957 0.65511 0.68737 1.00000
F7 F 0.78226 0.59489 0.39446 1.00000
F8 F 0.96774 0.86220 0.31263 1.00000
F9 F 0.08743 0.78620 0.87143 1.00000
F10 F 0.66257 0.03399 0.19877 1.00000
F11 F 0.91478 0.21601 0.12857 1.00000
F12 F 0.83522 0.46380 0.80123 1.00000
F13 F 0.21380 0.08522 0.30123 1.00000
F14 F 0.53620 0.33743 0.37143 1.00000
F15 F 0.78399 0.91257 0.69877 1.00000
F16 F 0.96601 0.16478 0.62857 1.00000
