TcN2F
Alexandria ALEXAlex-ID: agm073663682 · Space group: P3_112 (#151)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2_12394_spg151
TcN N2 TcF4
2024-12-28 06:52:56
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm073663682).
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 agm073663682
data_agm073663682
_cell_length_a 5.86571
_cell_length_b 5.86571
_cell_length_c 6.52928
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 194.55284
_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
Tc1 Tc 0.91674 0.08326 0.83333 1.00000
Tc2 Tc 0.91674 0.83348 0.16667 1.00000
Tc3 Tc 0.16652 0.08326 0.50000 1.00000
N1 N 0.42822 0.39542 0.37418 1.00000
N2 N 0.60458 0.03281 0.70751 1.00000
N3 N 0.96719 0.57178 0.04085 1.00000
N4 N 0.60458 0.57178 0.29249 1.00000
N5 N 0.96719 0.39542 0.95915 1.00000
N6 N 0.42822 0.03281 0.62582 1.00000
F1 F 0.88047 0.11953 0.33333 1.00000
F2 F 0.88047 0.76095 0.66667 1.00000
F3 F 0.23905 0.11953 0.00000 1.00000
Get direct link