ZrRu2
Alexandria ALEXAlex-ID: agm005448043 · Space group: Cm (#8)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2_2455_spg12
ZrRu Ru
2023-03-22 04:04:32.262733
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005448043).
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 agm005448043
data_agm005448043
_cell_length_a 5.30707
_cell_length_b 5.30707
_cell_length_c 6.70277
_cell_angle_alpha 79.23669
_cell_angle_beta 79.23669
_cell_angle_gamma 32.23654
_cell_volume 98.77928
_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 0.96417 0.96417 0.59249 1.00000
Zr2 Zr 0.25875 0.25875 0.96474 1.00000
Ru1 Ru 0.99226 0.99226 0.01449 1.00000
Ru2 Ru 0.60810 0.60810 0.27755 1.00000
Ru3 Ru 0.33085 0.33085 0.33006 1.00000
Ru4 Ru 0.67920 0.67920 0.65400 1.00000
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