NbTl3Cl7
Alexandria ALEXAlex-ID: agm005959554 · Space group: C222_1 (#20)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C7_4_spg20
Nb(TlCl3)2 TlCl
2023-08-11 20:45:13.362799
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005959554).
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 agm005959554
data_agm005959554
_cell_length_a 9.03949
_cell_length_b 9.03949
_cell_length_c 9.66329
_cell_angle_alpha 89.99999
_cell_angle_beta 90.00000
_cell_angle_gamma 110.62558
_cell_volume 738.99764
_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 0.99997 0.99997 0.50000 1.00000
Nb2 Nb 0.00003 0.00003 0.00000 1.00000
Tl1 Tl 0.49511 0.49511 0.50000 1.00000
Tl2 Tl 0.50489 0.50489 1.00000 1.00000
Tl3 Tl 0.54260 0.99512 0.25039 1.00000
Tl4 Tl 0.45740 0.00488 0.75039 1.00000
Tl5 Tl 0.99512 0.54260 0.74961 1.00000
Tl6 Tl 0.00488 0.45740 0.24961 1.00000
Cl1 Cl 0.72280 0.94465 0.53892 1.00000
Cl2 Cl 0.27720 0.05535 0.03892 1.00000
Cl3 Cl 0.94465 0.72280 0.46108 1.00000
Cl4 Cl 0.05535 0.27720 0.96108 1.00000
Cl5 Cl 0.05633 0.27780 0.53852 1.00000
Cl6 Cl 0.94367 0.72220 0.03852 1.00000
Cl7 Cl 0.27780 0.05633 0.46148 1.00000
Cl8 Cl 0.72220 0.94367 0.96148 1.00000
Cl9 Cl 0.36035 0.63965 0.25000 1.00000
Cl10 Cl 0.63965 0.36035 0.75000 1.00000
Cl11 Cl 0.64385 0.35615 0.25000 1.00000
Cl12 Cl 0.35615 0.64385 0.75000 1.00000
Cl13 Cl 0.95473 0.04527 0.25000 1.00000
Cl14 Cl 0.04527 0.95473 0.75000 1.00000
