TlNF4
Alexandria ALEXAlex-ID: agm005771601 · Space group: Pnma (#62)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC4_3188_spg62
NF3 TlF3 N2
2023-07-31 02:09:11.525425
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005771601).
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 agm005771601
data_agm005771601
_cell_length_a 4.87065
_cell_length_b 6.24721
_cell_length_c 15.24139
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 463.76453
_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 0.25000 0.23934 0.20635 1.00000
Tl2 Tl 0.75000 0.76066 0.79365 1.00000
Tl3 Tl 0.25000 0.26066 0.70635 1.00000
Tl4 Tl 0.75000 0.73934 0.29365 1.00000
N1 N 0.75000 0.32276 0.95032 1.00000
N2 N 0.25000 0.82276 0.54968 1.00000
N3 N 0.75000 0.17724 0.45032 1.00000
N4 N 0.25000 0.67724 0.04968 1.00000
F1 F 0.25000 0.82067 0.45574 1.00000
F2 F 0.75000 0.17933 0.54426 1.00000
F3 F 0.47344 0.81138 0.06797 1.00000
F4 F 0.25000 0.62502 0.24385 1.00000
F5 F 0.75000 0.32067 0.04426 1.00000
F6 F 0.02656 0.81138 0.06797 1.00000
F7 F 0.25000 0.67933 0.95574 1.00000
F8 F 0.97344 0.31138 0.43203 1.00000
F9 F 0.97344 0.18862 0.93203 1.00000
F10 F 0.75000 0.12502 0.25615 1.00000
F11 F 0.02656 0.68862 0.56797 1.00000
F12 F 0.75000 0.37498 0.75615 1.00000
F13 F 0.52656 0.18862 0.93203 1.00000
F14 F 0.25000 0.87498 0.74385 1.00000
F15 F 0.47344 0.68862 0.56797 1.00000
F16 F 0.52656 0.31138 0.43203 1.00000
