Zr2Si2Ir
Alexandria ALEXAlex-ID: agm044607847 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C2_14_spg70
ZrSiIr ZrSi
2024-10-02 05:08:23.729935
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm044607847).
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 agm044607847
data_agm044607847
_cell_length_a 5.29623
_cell_length_b 5.29623
_cell_length_c 7.13521
_cell_angle_alpha 78.83558
_cell_angle_beta 78.83558
_cell_angle_gamma 59.91037
_cell_volume 168.79235
_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 0.76917 0.52374 0.35028 1.00000
Zr2 Zr 0.47626 0.23083 0.14972 1.00000
Zr3 Zr 0.23083 0.47626 0.64972 1.00000
Zr4 Zr 0.52374 0.76917 0.85028 1.00000
Si1 Si 0.99266 0.73599 0.99683 1.00000
Si2 Si 0.26401 0.00734 0.50317 1.00000
Si3 Si 0.00734 0.26401 0.00317 1.00000
Si4 Si 0.73599 0.99266 0.49683 1.00000
Ir1 Ir 0.15506 0.84494 0.25000 1.00000
Ir2 Ir 0.84494 0.15506 0.75000 1.00000
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