NdZr4Cr3N8
Alexandria ALEXAlex-ID: agm045496036 · Space group: R-3m (#166)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C4D8_20_spg12
NdZr4N6 Cr2N CrN
2024-08-14 23:57:48.848024
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm045496036).
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 agm045496036
data_agm045496036
_cell_length_a 6.36305
_cell_length_b 6.36305
_cell_length_c 6.36305
_cell_angle_alpha 61.21292
_cell_angle_beta 61.21292
_cell_angle_gamma 61.21292
_cell_volume 187.14134
_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
Nd1 Nd 0.00000 0.00000 0.00000 1.00000
Zr1 Zr 0.50000 0.50000 0.50000 1.00000
Zr2 Zr 0.50000 0.00000 0.00000 1.00000
Zr3 Zr 0.00000 0.00000 0.50000 1.00000
Zr4 Zr 0.00000 0.50000 0.00000 1.00000
Cr1 Cr 0.50000 0.50000 0.00000 1.00000
Cr2 Cr 0.50000 0.00000 0.50000 1.00000
Cr3 Cr 0.00000 0.50000 0.50000 1.00000
N1 N 0.73979 0.26972 0.73979 1.00000
N2 N 0.73979 0.73979 0.26972 1.00000
N3 N 0.74251 0.74251 0.74251 1.00000
N4 N 0.26972 0.73979 0.73979 1.00000
N5 N 0.73028 0.26021 0.26021 1.00000
N6 N 0.25749 0.25749 0.25749 1.00000
N7 N 0.26021 0.26021 0.73028 1.00000
N8 N 0.26021 0.73028 0.26021 1.00000
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