ZrCrPdN4
Alexandria ALEXAlex-ID: agm063209782 · Space group: Cmcm (#63)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD4_44_spg63
Zr3N4 CrN2 N2 Pd
2024-08-08 01:44:35.454695
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm063209782).
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 agm063209782
data_agm063209782
_cell_length_a 6.41656
_cell_length_b 6.41656
_cell_length_c 4.89729
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 129.81165
_cell_volume 154.88482
_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 0.10750 0.89250 0.75000 1.00000
Zr2 Zr 0.89250 0.10750 0.25000 1.00000
Cr1 Cr 0.28479 0.71521 0.25000 1.00000
Cr2 Cr 0.71521 0.28479 0.75000 1.00000
Pd1 Pd 0.62266 0.37734 0.25000 1.00000
Pd2 Pd 0.37734 0.62266 0.75000 1.00000
N1 N 0.93075 0.06925 0.75000 1.00000
N2 N 0.42997 0.57003 0.25000 1.00000
N3 N 0.06925 0.93075 0.25000 1.00000
N4 N 0.57003 0.42997 0.75000 1.00000
N5 N 0.00000 0.50000 0.50000 1.00000
N6 N 0.50000 0.00000 0.00000 1.00000
N7 N 0.00000 0.50000 0.00000 1.00000
N8 N 0.50000 0.00000 0.50000 1.00000
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