ZrScOs
Alexandria ALEXAlex-ID: agm005677771 · Space group: Ima2 (#46)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC_273_spg46
Zr5ScOs6 Sc11Os4 Zr7Os2
2023-06-18 10:54:04.213516
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005677771).
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 agm005677771
data_agm005677771
_cell_length_a 7.32249
_cell_length_b 8.24788
_cell_length_c 8.24788
_cell_angle_alpha 57.47794
_cell_angle_beta 63.64694
_cell_angle_gamma 63.64693
_cell_volume 362.21287
_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 0.01743 0.00000 1.00000 1.00000
Zr2 Zr 0.01743 0.50000 0.50000 1.00000
Zr3 Zr 0.75352 0.38707 0.34781 1.00000
Zr4 Zr 0.48841 0.61293 0.65219 1.00000
Zr5 Zr 0.48841 0.15219 0.11293 1.00000
Zr6 Zr 0.75352 0.84781 0.88707 1.00000
Sc1 Sc 0.16156 0.03718 0.53718 1.00000
Sc2 Sc 0.73592 0.96282 0.46282 1.00000
Sc3 Sc 0.32056 0.77406 0.27406 1.00000
Sc4 Sc 0.36869 0.22594 0.72594 1.00000
Sc5 Sc 0.76327 0.44321 0.94321 1.00000
Sc6 Sc 0.14968 0.55679 0.05679 1.00000
Os1 Os 0.77090 0.23047 0.73047 1.00000
Os2 Os 0.73184 0.76953 0.26953 1.00000
Os3 Os 0.09729 0.21875 0.10590 1.00000
Os4 Os 0.42194 0.78125 0.89410 1.00000
Os5 Os 0.42194 0.39410 0.28125 1.00000
Os6 Os 0.09729 0.60590 0.71875 1.00000
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