CuN6
Alexandria ALEXAlex-ID: agm005227910 · Space group: Pnma (#62)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB6_90_spg62
N2 Cu
2023-05-11 20:58:49.919189
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005227910).
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 agm005227910
data_agm005227910
_cell_length_a 3.12563
_cell_length_b 9.39036
_cell_length_c 13.90051
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 407.99089
_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
Cu1 Cu 0.75000 0.08519 0.10738 1.00000
Cu2 Cu 0.25000 0.91481 0.89262 1.00000
Cu3 Cu 0.75000 0.41481 0.60738 1.00000
Cu4 Cu 0.25000 0.58519 0.39262 1.00000
N1 N 0.25000 0.25827 0.97436 1.00000
N2 N 0.75000 0.34116 0.18893 1.00000
N3 N 0.25000 0.50132 0.67703 1.00000
N4 N 0.25000 0.34325 0.52983 1.00000
N5 N 0.25000 0.14816 0.42024 1.00000
N6 N 0.25000 0.99868 0.17703 1.00000
N7 N 0.75000 0.75827 0.52564 1.00000
N8 N 0.25000 0.58238 0.74576 1.00000
N9 N 0.25000 0.15675 0.02983 1.00000
N10 N 0.25000 0.65884 0.81107 1.00000
N11 N 0.75000 0.00132 0.82297 1.00000
N12 N 0.75000 0.64816 0.07976 1.00000
N13 N 0.75000 0.74173 0.02564 1.00000
N14 N 0.25000 0.91762 0.24576 1.00000
N15 N 0.75000 0.85184 0.57976 1.00000
N16 N 0.25000 0.84116 0.31107 1.00000
N17 N 0.75000 0.84325 0.97017 1.00000
N18 N 0.75000 0.15884 0.68893 1.00000
N19 N 0.75000 0.08238 0.75424 1.00000
N20 N 0.75000 0.41762 0.25424 1.00000
N21 N 0.25000 0.35184 0.92024 1.00000
N22 N 0.75000 0.49868 0.32297 1.00000
N23 N 0.75000 0.65675 0.47017 1.00000
N24 N 0.25000 0.24173 0.47436 1.00000
