Be2Tl2Zn(O3F4)2
Alexandria ALEXAlex-ID: agm005259557 · Space group: P2_1/c (#14)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C2D6E8_20_spg14
Zn(OF)2 TlOF TlO4F BeF2
2024-11-11 21:05:52
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005259557).
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 agm005259557
data_agm005259557
_cell_length_a 5.28283
_cell_length_b 8.08837
_cell_length_c 14.20941
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 69.67422
_cell_volume 569.35424
_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
Be1 Be 0.66164 0.63571 0.87291 1.00000
Be2 Be 0.33836 0.36429 0.12709 1.00000
Be3 Be 0.33836 0.86429 0.37291 1.00000
Be4 Be 0.66164 0.13571 0.62709 1.00000
Tl1 Tl 0.70657 0.64409 0.20395 1.00000
Tl2 Tl 0.29343 0.35591 0.79605 1.00000
Tl3 Tl 0.29343 0.85591 0.70395 1.00000
Tl4 Tl 0.70657 0.14409 0.29605 1.00000
Zn1 Zn 0.50000 0.00000 0.00000 1.00000
Zn2 Zn 0.50000 0.50000 0.50000 1.00000
O1 O 0.16472 0.02892 0.82970 1.00000
O2 O 0.83528 0.97108 0.17030 1.00000
O3 O 0.83528 0.47108 0.32970 1.00000
O4 O 0.16472 0.52892 0.67030 1.00000
O5 O 0.35903 0.58993 0.63706 1.00000
O6 O 0.64097 0.41007 0.36294 1.00000
O7 O 0.64097 0.91007 0.13706 1.00000
O8 O 0.35903 0.08993 0.86294 1.00000
O9 O 0.92878 0.98529 0.96809 1.00000
O10 O 0.07122 0.01471 0.03191 1.00000
O11 O 0.07122 0.51471 0.46809 1.00000
O12 O 0.92878 0.48529 0.53191 1.00000
F1 F 0.39251 0.59909 0.84860 1.00000
F2 F 0.60749 0.40091 0.15140 1.00000
F3 F 0.60749 0.90091 0.34860 1.00000
F4 F 0.39251 0.09909 0.65140 1.00000
F5 F 0.89912 0.95957 0.61506 1.00000
F6 F 0.10088 0.04043 0.38494 1.00000
F7 F 0.10088 0.54043 0.11506 1.00000
F8 F 0.89912 0.45957 0.88494 1.00000
F9 F 0.60034 0.74998 0.96651 1.00000
F10 F 0.39966 0.25002 0.03349 1.00000
F11 F 0.39966 0.75002 0.46651 1.00000
F12 F 0.60034 0.24998 0.53349 1.00000
F13 F 0.71189 0.74557 0.78902 1.00000
F14 F 0.28811 0.25443 0.21098 1.00000
F15 F 0.28811 0.75443 0.28902 1.00000
F16 F 0.71189 0.24557 0.71098 1.00000
