ZrTl2(BrF2)2
Alexandria ALEXAlex-ID: agm004565129 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C2D4_261_spg12
TlBr ZrF4
2022-06-19 13:59:15.047035
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004565129).
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 agm004565129
data_agm004565129
_cell_length_a 5.46286
_cell_length_b 7.40231
_cell_length_c 7.40231
_cell_angle_alpha 50.16828
_cell_angle_beta 92.83783
_cell_angle_gamma 92.83783
_cell_volume 229.52312
_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 0.50000 0.00000 0.00000 1.00000
Tl1 Tl 0.11347 0.63426 0.63426 1.00000
Tl2 Tl 0.88653 0.36574 0.36574 1.00000
Br1 Br 0.33668 0.18788 0.18788 1.00000
Br2 Br 0.66332 0.81212 0.81212 1.00000
F1 F 0.25758 0.72731 0.19380 1.00000
F2 F 0.74242 0.80620 0.27269 1.00000
F3 F 0.74242 0.27269 0.80620 1.00000
F4 F 0.25758 0.19380 0.72731 1.00000
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