Tc2NCl
Alexandria ALEXAlex-ID: agm002858366 · Space group: I-42d (#122)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2_7_spg122
TcN Tc2N TcCl3
2023-03-26 11:14:53.538269
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002858366).
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 agm002858366
data_agm002858366
_cell_length_a 4.73125
_cell_length_b 4.73125
_cell_length_c 6.44370
_cell_angle_alpha 68.46177
_cell_angle_beta 68.46177
_cell_angle_gamma 90.00000
_cell_volume 123.27656
_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
N1 N 0.50000 0.50000 0.00000 1.00000
N2 N 0.25000 0.75000 0.50000 1.00000
Tc1 Tc 0.53256 0.12500 0.25000 1.00000
Tc2 Tc 0.21744 0.62500 0.25000 1.00000
Tc3 Tc 0.37500 0.46744 0.75000 1.00000
Tc4 Tc 0.87500 0.78256 0.75000 1.00000
Cl1 Cl 0.00000 0.00000 0.00000 1.00000
Cl2 Cl 0.75000 0.25000 0.50000 1.00000
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