Zr6CuN2
Alexandria ALEXAlex-ID: agm003505016 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C6_992_spg12
Zr2N Zr3CuN Zr
2022-03-10 08:19:05.844535
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003505016).
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
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# CIF generated by HEAS from Alexandria entry agm003505016
data_agm003505016
_cell_length_a 4.46692
_cell_length_b 5.99481
_cell_length_c 7.26664
_cell_angle_alpha 69.52104
_cell_angle_beta 72.09990
_cell_angle_gamma 68.12604
_cell_volume 165.62318
_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
Zr1 Zr 0.69092 0.69558 0.92258 1.00000
Zr2 Zr 0.30908 0.30442 0.07742 1.00000
Zr3 Zr 0.97379 0.85533 0.19710 1.00000
Zr4 Zr 0.33986 0.75266 0.56762 1.00000
Zr5 Zr 0.02621 0.14467 0.80290 1.00000
Zr6 Zr 0.66014 0.24734 0.43238 1.00000
Cu1 Cu 0.00000 0.50000 0.50000 1.00000
N1 N 0.18412 0.71893 0.91283 1.00000
N2 N 0.81588 0.28107 0.08717 1.00000
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