Zr2Zn3Ir
Alexandria ALEXAlex-ID: agm005697300 · Space group: Fddd (#70)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_2513_spg70
ZrZnIr ZrZn2
2023-08-25 11:45:56.513000
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005697300).
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 agm005697300
data_agm005697300
_cell_length_a 8.82280
_cell_length_b 8.83757
_cell_length_c 7.50330
_cell_angle_alpha 72.93401
_cell_angle_beta 53.98987
_cell_angle_gamma 60.05526
_cell_volume 410.07677
_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 0.87130 0.50000 0.25741 1.00000
Zr2 Zr 0.12130 0.00000 0.75741 1.00000
Zr3 Zr 0.87870 1.00000 0.24259 1.00000
Zr4 Zr 0.62870 0.50000 0.74259 1.00000
Zr5 Zr 0.36626 0.00000 0.26747 1.00000
Zr6 Zr 0.63374 1.00000 0.73253 1.00000
Zr7 Zr 0.38374 0.50000 0.23253 1.00000
Zr8 Zr 0.11626 0.50000 0.76747 1.00000
Zn1 Zn 0.34679 0.83552 0.98103 1.00000
Zn2 Zn 0.16334 0.16448 0.01897 1.00000
Zn3 Zn 0.81769 0.83552 0.01897 1.00000
Zn4 Zn 0.67218 0.16448 0.98103 1.00000
Zn5 Zn 0.40321 0.66448 0.51897 1.00000
Zn6 Zn 0.58666 0.33552 0.48103 1.00000
Zn7 Zn 0.93231 0.66448 0.48103 1.00000
Zn8 Zn 0.41358 0.17285 0.50000 1.00000
Zn9 Zn 0.66358 0.67285 1.00000 1.00000
Zn10 Zn 0.33642 0.32715 0.00000 1.00000
Zn11 Zn 0.08642 0.82715 0.50000 1.00000
Zn12 Zn 0.07782 0.33552 0.51897 1.00000
Ir1 Ir 0.58258 0.83485 0.50000 1.00000
Ir2 Ir 0.16742 0.66515 1.00000 1.00000
Ir3 Ir 0.91742 0.16515 0.50000 1.00000
Ir4 Ir 0.83258 0.33485 0.00000 1.00000
