Ba2ZnF11
Alexandria ALEXAlex-ID: agm020025713 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C11_281_spg1
BaZn2F7 BaF6 BaF2
2025-01-12 08:02:05.150446
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm020025713).
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 agm020025713
data_agm020025713
_cell_length_a 7.97481
_cell_length_b 9.86133
_cell_length_c 9.74887
_cell_angle_alpha 64.18008
_cell_angle_beta 69.60594
_cell_angle_gamma 61.40344
_cell_volume 596.36252
_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
Ba1 Ba 0.82769 0.60288 0.29710 1.00000
Ba2 Ba 0.16428 0.41765 0.70505 1.00000
Ba3 Ba 0.66411 0.15655 0.90017 1.00000
Ba4 Ba 0.32968 0.84936 0.10058 1.00000
Zn1 Zn 0.70865 0.47974 0.98778 1.00000
Zn2 Zn 0.29185 0.51825 0.02441 1.00000
F1 F 0.93750 0.64534 0.49966 1.00000
F2 F 0.08038 0.32937 0.50185 1.00000
F3 F 0.88119 0.59085 0.87660 1.00000
F4 F 0.40870 0.08154 0.82058 1.00000
F5 F 0.10617 0.42024 0.12889 1.00000
F6 F 0.58505 0.93251 0.17893 1.00000
F7 F 0.44703 0.65752 0.92009 1.00000
F8 F 0.55381 0.33928 0.08857 1.00000
F9 F 0.49758 0.50886 0.50198 1.00000
F10 F 0.02484 0.97526 0.95778 1.00000
F11 F 0.95614 0.01527 0.23461 1.00000
F12 F 0.03603 0.96865 0.75454 1.00000
F13 F 0.57287 0.30041 0.60295 1.00000
F14 F 0.42230 0.71600 0.40063 1.00000
F15 F 0.71986 0.82899 0.01417 1.00000
F16 F 0.26642 0.17755 0.98966 1.00000
F17 F 0.35981 0.46161 0.84113 1.00000
F18 F 0.05916 0.15719 0.62135 1.00000
F19 F 0.63658 0.54169 0.16849 1.00000
F20 F 0.94726 0.84197 0.36127 1.00000
F21 F 0.16812 0.63642 0.17066 1.00000
F22 F 0.84695 0.34906 0.85051 1.00000
