NaTl2ZnF5
Alexandria ALEXAlex-ID: agm005152126 · Space group: Cmc2_1 (#36)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D5_288_spg36
Na6ZnF8 TlF Tl2ZnF4
2023-01-21 00:27:37.504471
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005152126).
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 agm005152126
data_agm005152126
_cell_length_a 3.43155
_cell_length_b 7.08083
_cell_length_c 13.51589
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 104.02308
_cell_volume 318.62512
_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
Na1 Na 0.52248 0.04497 0.94817 1.00000
Na2 Na 0.47752 0.95503 0.44817 1.00000
Tl1 Tl 0.83219 0.66438 0.78949 1.00000
Tl2 Tl 0.07947 0.15895 0.66500 1.00000
Tl3 Tl 0.16781 0.33562 0.28949 1.00000
Tl4 Tl 0.92053 0.84105 0.16500 1.00000
Zn1 Zn 0.78428 0.56857 0.52506 1.00000
Zn2 Zn 0.21572 0.43143 0.02506 1.00000
F1 F 0.36037 0.72073 0.00672 1.00000
F2 F 0.69286 0.38573 0.93078 1.00000
F3 F 0.47712 0.95425 0.79136 1.00000
F4 F 0.27413 0.54826 0.62523 1.00000
F5 F 0.93104 0.86209 0.54215 1.00000
F6 F 0.63963 0.27927 0.50672 1.00000
F7 F 0.30714 0.61427 0.43078 1.00000
F8 F 0.52288 0.04575 0.29136 1.00000
F9 F 0.72587 0.45174 0.12523 1.00000
F10 F 0.06896 0.13791 0.04215 1.00000
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