ZrOs22
Alexandria ALEXAlex-ID: agm006222807 · 空间群: Fd-3m (#227)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB22_0_spg227
ZrOs2 Os
2023-11-03 12:48:32
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006222807).
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}
}晶体结构 3D 渲染
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm006222807
data_agm006222807
_cell_length_a 9.95413
_cell_length_b 9.95413
_cell_length_c 9.95413
_cell_angle_alpha 60.00000
_cell_angle_beta 60.00000
_cell_angle_gamma 60.00000
_cell_volume 697.42011
_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
Os1 Os 0.20307 0.67638 0.44416 1.00000
Os2 Os 0.94416 0.67638 0.70307 1.00000
Os3 Os 0.67638 0.20307 0.17638 1.00000
Os4 Os 0.67638 0.94416 0.17638 1.00000
Os5 Os 0.67638 0.20307 0.44416 1.00000
Os6 Os 0.67638 0.94416 0.70307 1.00000
Os7 Os 0.94416 0.67638 0.17638 1.00000
Os8 Os 0.20307 0.67638 0.17638 1.00000
Os9 Os 0.67638 0.67638 0.44416 1.00000
Os10 Os 0.67638 0.67638 0.70307 1.00000
Os11 Os 0.20307 0.94416 0.17638 1.00000
Os12 Os 0.94416 0.20307 0.17638 1.00000
Os13 Os 0.05584 0.32362 0.29693 1.00000
Os14 Os 0.79693 0.32362 0.55584 1.00000
Os15 Os 0.32362 0.79693 0.82362 1.00000
Os16 Os 0.32362 0.05584 0.82362 1.00000
Os17 Os 0.05584 0.79693 0.82362 1.00000
Os18 Os 0.79693 0.05584 0.82362 1.00000
Os19 Os 0.32362 0.32362 0.55584 1.00000
Os20 Os 0.32362 0.32362 0.29693 1.00000
Os21 Os 0.05584 0.32362 0.82362 1.00000
Os22 Os 0.79693 0.32362 0.82362 1.00000
Os23 Os 0.32362 0.05584 0.29693 1.00000
Os24 Os 0.32362 0.79693 0.55584 1.00000
Os25 Os 0.51039 0.23961 0.73961 1.00000
Os26 Os 0.23961 0.51039 0.01039 1.00000
Os27 Os 0.51039 0.51039 0.73961 1.00000
Os28 Os 0.23961 0.23961 0.01039 1.00000
Os29 Os 0.23961 0.51039 0.73961 1.00000
Os30 Os 0.51039 0.23961 0.01039 1.00000
Os31 Os 0.76039 0.76039 0.98961 1.00000
Os32 Os 0.48961 0.48961 0.26039 1.00000
Os33 Os 0.76039 0.48961 0.98961 1.00000
Os34 Os 0.48961 0.76039 0.26039 1.00000
Os35 Os 0.76039 0.48961 0.26039 1.00000
Os36 Os 0.48961 0.76039 0.98961 1.00000
Os37 Os 0.00000 0.00000 0.00000 1.00000
Os38 Os 0.50000 0.00000 0.50000 1.00000
Os39 Os 0.00000 0.00000 0.50000 1.00000
Os40 Os 0.00000 0.50000 0.50000 1.00000
Os41 Os 0.50000 0.50000 0.50000 1.00000
Os42 Os 0.00000 0.50000 0.00000 1.00000
Os43 Os 0.50000 0.50000 0.00000 1.00000
Os44 Os 0.50000 0.00000 0.00000 1.00000
Zr1 Zr 0.87500 0.87500 0.37500 1.00000
Zr2 Zr 0.12500 0.12500 0.62500 1.00000
