Zr6Co2Os
Alexandria ALEXAlex-ID: agm005706340 · 空间群: Immm (#71)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C6_730_spg71
Zr7Co2Os Zr7Co3 ZrOs
2023-07-06 21:46:34.381797
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005706340).
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}
}
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# CIF generated by HEAS from Alexandria entry agm005706340
data_agm005706340
_cell_length_a 7.64753
_cell_length_b 7.64753
_cell_length_c 7.64753
_cell_angle_alpha 69.32833
_cell_angle_beta 69.66596
_cell_angle_gamma 107.42727
_cell_volume 343.97337
_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 0.18214 0.71518 0.10268 1.00000
Zr2 Zr 0.81786 0.28482 0.89732 1.00000
Zr3 Zr 0.18214 0.28482 0.53304 1.00000
Zr4 Zr 0.81786 0.71518 0.46696 1.00000
Zr5 Zr 0.43227 0.24233 0.81005 1.00000
Zr6 Zr 0.56773 0.75767 0.18995 1.00000
Zr7 Zr 0.05238 0.24233 0.18995 1.00000
Zr8 Zr 0.94762 0.75767 0.81005 1.00000
Zr9 Zr 0.32813 0.02990 0.29823 1.00000
Zr10 Zr 0.67187 0.97010 0.70177 1.00000
Zr11 Zr 0.32813 0.62636 0.70177 1.00000
Zr12 Zr 0.67187 0.37364 0.29823 1.00000
Co1 Co 0.13229 0.63229 0.50000 1.00000
Co2 Co 0.86771 0.36771 0.50000 1.00000
Co3 Co 0.34881 1.00000 0.65119 1.00000
Co4 Co 0.65119 0.00000 0.34881 1.00000
Os1 Os 0.50000 0.50000 0.00000 1.00000
Os2 Os 0.00000 0.00000 0.00000 1.00000
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