Zr2Ni3Ir
Alexandria ALEXAlex-ID: agm005662435 · Space group: Fddd (#70)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_2801_spg70
ZrNi3 ZrIr
2023-08-23 11:12:04.363615
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005662435).
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 agm005662435
data_agm005662435
_cell_length_a 9.30760
_cell_length_b 9.30760
_cell_length_c 9.03970
_cell_angle_alpha 134.39671
_cell_angle_beta 134.39671
_cell_angle_gamma 68.96392
_cell_volume 386.52117
_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 0.86540 0.63759 0.69599 1.00000
Zr2 Zr 0.41941 0.69162 0.80401 1.00000
Zr3 Zr 0.36242 0.13459 0.30402 1.00000
Zr4 Zr 0.30840 0.58058 0.19599 1.00000
Zr5 Zr 0.94162 0.16941 0.30401 1.00000
Zr6 Zr 0.88759 0.61540 0.19599 1.00000
Zr7 Zr 0.38459 0.11242 0.80402 1.00000
Zr8 Zr 0.83058 0.05839 0.69598 1.00000
Ni1 Ni 0.27690 0.72310 0.00000 1.00000
Ni2 Ni 0.12500 0.87498 0.25000 1.00000
Ni3 Ni 0.12500 0.37498 0.25000 1.00000
Ni4 Ni 0.77354 0.77354 0.00000 1.00000
Ni5 Ni 0.72311 0.27689 1.00000 1.00000
Ni6 Ni 0.02354 0.52355 0.50000 1.00000
Ni7 Ni 0.62499 0.87500 0.75000 1.00000
Ni8 Ni 0.12498 0.87500 0.75000 1.00000
Ni9 Ni 0.47645 0.97645 0.50000 1.00000
Ni10 Ni 0.52689 0.47311 0.50000 1.00000
Ni11 Ni 0.22645 0.22645 1.00000 1.00000
Ni12 Ni 0.97310 0.02690 0.50000 1.00000
Ir1 Ir 0.35861 0.35861 0.71720 1.00000
Ir2 Ir 0.64141 0.64140 0.28280 1.00000
Ir3 Ir 0.60861 0.10861 0.21720 1.00000
Ir4 Ir 0.89140 0.39141 0.78280 1.00000
