TlH6(NF)2
Alexandria ALEXAlex-ID: agm004575321 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C2D6_557_spg2
H4NF TlNF Tl
2022-06-23 18:46:53.370917
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004575321).
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 agm004575321
data_agm004575321
_cell_length_a 5.71825
_cell_length_b 7.80041
_cell_length_c 6.26401
_cell_angle_alpha 134.58146
_cell_angle_beta 101.05452
_cell_angle_gamma 45.49707
_cell_volume 114.48527
_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
Tl1 Tl 0.50000 0.00000 0.50000 1.00000
H1 H 0.43760 0.54014 0.75523 1.00000
H2 H 0.02393 0.21558 0.09737 1.00000
H3 H 0.27902 0.47215 0.47693 1.00000
H4 H 0.97607 0.78442 0.90263 1.00000
H5 H 0.72098 0.52785 0.52307 1.00000
H6 H 0.56240 0.45986 0.24477 1.00000
N1 N 0.27206 0.52051 0.67870 1.00000
N2 N 0.72794 0.47949 0.32130 1.00000
F1 F 0.73458 0.56249 0.84676 1.00000
F2 F 0.26542 0.43751 0.15324 1.00000
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