NbTl2(ClF2)2
Alexandria ALEXAlex-ID: agm004565733 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C2D4_261_spg12
NbTlF6 Nb2F5 Nb3Tl2Cl9 TlCl
2022-06-19 13:54:37.981854
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004565733).
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
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# CIF generated by HEAS from Alexandria entry agm004565733
data_agm004565733
_cell_length_a 5.33270
_cell_length_b 6.92935
_cell_length_c 6.92935
_cell_angle_alpha 53.94396
_cell_angle_beta 93.28423
_cell_angle_gamma 93.28423
_cell_volume 206.57685
_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
Nb1 Nb 0.50000 0.00000 0.00000 1.00000
Tl1 Tl 0.14741 0.64393 0.64393 1.00000
Tl2 Tl 0.85259 0.35607 0.35607 1.00000
Cl1 Cl 0.33859 0.18466 0.18466 1.00000
Cl2 Cl 0.66141 0.81534 0.81534 1.00000
F1 F 0.26379 0.72093 0.19124 1.00000
F2 F 0.73621 0.80876 0.27907 1.00000
F3 F 0.73621 0.27907 0.80876 1.00000
F4 F 0.26379 0.19124 0.72093 1.00000
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