ZnBO2F
Alexandria ALEXAlex-ID: agm005004841 · Space group: P2_1/m (#11)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD2_1626_spg11
ZnB4O7 Zn4B6O13 ZnF2
2022-07-03 22:29:42.148461
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005004841).
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 agm005004841
data_agm005004841
_cell_length_a 3.56314
_cell_length_b 5.91628
_cell_length_c 5.57592
_cell_angle_alpha 83.50742
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 116.78939
_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
Zn1 Zn 0.25000 0.80482 0.62546 1.00000
Zn2 Zn 0.75000 0.19518 0.37454 1.00000
B1 B 0.25000 0.28621 0.78925 1.00000
B2 B 0.75000 0.71379 0.21075 1.00000
O1 O 0.75000 0.85823 0.39583 1.00000
O2 O 0.25000 0.14177 0.60417 1.00000
O3 O 0.75000 0.49275 0.24041 1.00000
O4 O 0.25000 0.50725 0.75959 1.00000
F1 F 0.25000 0.16963 0.02249 1.00000
F2 F 0.75000 0.83037 0.97751 1.00000
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