NbTlCl6
Alexandria ALEXAlex-ID: agm003220004 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC6_185_spg15
NbTlCl6
2021-12-06 07:32:09.739243
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003220004).
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 agm003220004
data_agm003220004
_cell_length_a 7.04017
_cell_length_b 7.04017
_cell_length_c 10.93600
_cell_angle_alpha 90.38897
_cell_angle_beta 90.38897
_cell_angle_gamma 72.08417
_cell_volume 515.72937
_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 0.50000 1.00000
Nb2 Nb 0.00000 0.50000 0.00000 1.00000
Tl1 Tl 0.01511 0.98489 0.75000 1.00000
Tl2 Tl 0.98489 0.01511 0.25000 1.00000
Cl1 Cl 0.41580 0.73674 0.59743 1.00000
Cl2 Cl 0.58420 0.26326 0.40257 1.00000
Cl3 Cl 0.26326 0.58420 0.90257 1.00000
Cl4 Cl 0.73674 0.41580 0.09743 1.00000
Cl5 Cl 0.53698 0.13812 0.69494 1.00000
Cl6 Cl 0.46302 0.86188 0.30506 1.00000
Cl7 Cl 0.86188 0.46302 0.80506 1.00000
Cl8 Cl 0.13812 0.53698 0.19494 1.00000
Cl9 Cl 0.80502 0.84709 0.00222 1.00000
Cl10 Cl 0.19498 0.15291 0.99778 1.00000
Cl11 Cl 0.15291 0.19498 0.49778 1.00000
Cl12 Cl 0.84709 0.80502 0.50222 1.00000
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