Zr3Ni4
Alexandria ALEXAlex-ID: agm005488342 · Space group: I4/mmm (#139)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A3B4_16_spg71
ZrNi ZrNi3
2023-03-19 10:04:48.527795
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005488342).
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 agm005488342
data_agm005488342
_cell_length_a 10.46340
_cell_length_b 10.46340
_cell_length_c 10.46340
_cell_angle_alpha 161.85801
_cell_angle_beta 161.85801
_cell_angle_gamma 25.76618
_cell_volume 111.02977
_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 0.00000 0.00000 0.00000 1.00000
Zr2 Zr 0.69776 0.69776 0.00000 1.00000
Zr3 Zr 0.30224 0.30224 0.00000 1.00000
Ni1 Ni 0.86666 0.86666 0.00000 1.00000
Ni2 Ni 0.56685 0.56685 0.00000 1.00000
Ni3 Ni 0.43315 0.43315 0.00000 1.00000
Ni4 Ni 0.13334 0.13334 0.00000 1.00000
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