Zr4ScRu5
Alexandria ALEXAlex-ID: agm059537511 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB4C5_70_spg2
Zr5ScRu6 Zr3ScRu4
2024-09-25 03:39:41.440187
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm059537511).
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
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# CIF generated by HEAS from Alexandria entry agm059537511
data_agm059537511
_cell_length_a 7.30223
_cell_length_b 7.30223
_cell_length_c 5.64365
_cell_angle_alpha 75.01498
_cell_angle_beta 75.01498
_cell_angle_gamma 36.90454
_cell_volume 173.86318
_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 0.40126 0.40126 0.89440 1.00000
Zr2 Zr 0.80157 0.80157 0.30033 1.00000
Zr3 Zr 0.19843 0.19843 0.69967 1.00000
Zr4 Zr 0.59874 0.59874 0.10560 1.00000
Sc1 Sc 0.00000 0.00000 0.50000 1.00000
Ru1 Ru 0.39908 0.39908 0.39923 1.00000
Ru2 Ru 0.79925 0.79925 0.80175 1.00000
Ru3 Ru 0.20075 0.20075 0.19825 1.00000
Ru4 Ru 0.60092 0.60092 0.60077 1.00000
Ru5 Ru 0.00000 0.00000 0.00000 1.00000
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