YTcN2
Alexandria ALEXAlex-ID: agm005802896 · Space group: Pnma (#62)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2_2881_spg62
YTcN2
2023-07-13 03:59:36.337371
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005802896).
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 agm005802896
data_agm005802896
_cell_length_a 3.15193
_cell_length_b 5.66391
_cell_length_c 10.76061
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 192.10098
_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
Y1 Y 0.75000 0.07569 0.14819 1.00000
Y2 Y 0.25000 0.92431 0.85181 1.00000
Y3 Y 0.75000 0.57569 0.35181 1.00000
Y4 Y 0.25000 0.42431 0.64819 1.00000
Tc1 Tc 0.25000 0.56156 0.09686 1.00000
Tc2 Tc 0.25000 0.06156 0.40314 1.00000
Tc3 Tc 0.75000 0.43844 0.90314 1.00000
Tc4 Tc 0.75000 0.93844 0.59686 1.00000
N1 N 0.75000 0.24791 0.49679 1.00000
N2 N 0.25000 0.75209 0.50321 1.00000
N3 N 0.75000 0.74791 0.00321 1.00000
N4 N 0.25000 0.25209 0.99679 1.00000
N5 N 0.75000 0.17085 0.75448 1.00000
N6 N 0.25000 0.32915 0.25448 1.00000
N7 N 0.75000 0.67085 0.74552 1.00000
N8 N 0.25000 0.82915 0.24552 1.00000
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