HfZr2Os
Alexandria ALEXAlex-ID: agm005778474 · 空间群: I4/mmm (#139)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2_52_spg139
Zr HfOs
2023-07-14 18:20:31.235085
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005778474).
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 agm005778474
data_agm005778474
_cell_length_a 4.63131
_cell_length_b 4.63131
_cell_length_c 8.17608
_cell_angle_alpha 106.47971
_cell_angle_beta 106.47972
_cell_angle_gamma 89.99093
_cell_volume 160.64063
_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
Hf1 Hf 0.35666 0.35666 0.21337 1.00000
Hf2 Hf 0.64334 0.64334 0.78663 1.00000
Zr1 Zr 0.86032 0.86032 0.22067 1.00000
Zr2 Zr 0.13968 0.13968 0.77933 1.00000
Zr3 Zr 0.50000 0.00000 0.50000 1.00000
Zr4 Zr 0.00000 0.50000 0.50000 1.00000
Os1 Os 0.24999 0.75001 1.00000 1.00000
Os2 Os 0.75001 0.24999 0.00000 1.00000
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