Zr4CuN2
Alexandria ALEXAlex-ID: agm003453602 · Space group: Cmcm (#63)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C4_20_spg63
Zr4CuN2
2022-02-18 07:20:57.399225
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003453602).
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 agm003453602
data_agm003453602
_cell_length_a 3.33442
_cell_length_b 5.81270
_cell_length_c 11.72611
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 106.66778
_cell_volume 217.72596
_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 0.76208 0.52416 0.10734 1.00000
Zr2 Zr 0.76208 0.52416 0.39266 1.00000
Zr3 Zr 0.23792 0.47584 0.89266 1.00000
Zr4 Zr 0.23792 0.47584 0.60734 1.00000
Zr5 Zr 0.92842 0.85683 0.75000 1.00000
Zr6 Zr 0.07158 0.14317 0.25000 1.00000
Zr7 Zr 0.50000 0.00000 0.00000 1.00000
Zr8 Zr 0.50000 0.00000 0.50000 1.00000
Cu1 Cu 0.61597 0.23195 0.75000 1.00000
Cu2 Cu 0.38403 0.76805 0.25000 1.00000
N1 N 0.13301 0.26602 0.43831 1.00000
N2 N 0.86699 0.73398 0.93831 1.00000
N3 N 0.13301 0.26602 0.06169 1.00000
N4 N 0.86699 0.73398 0.56169 1.00000
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