Ac2HfO5
Alexandria ALEXAlex-ID: agm016089620 · 空间群: Pnma (#62)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C5_71_spg62
Ac2HfO5
2024-09-23 01:25:40.134724
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm016089620).
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 agm016089620
data_agm016089620
_cell_length_a 4.06881
_cell_length_b 11.59107
_cell_length_c 12.15329
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 573.17105
_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
Ac1 Ac 0.25000 0.63303 0.56315 1.00000
Ac2 Ac 0.75000 0.36697 0.43685 1.00000
Ac3 Ac 0.75000 0.86697 0.06315 1.00000
Ac4 Ac 0.25000 0.13303 0.93685 1.00000
Ac5 Ac 0.25000 0.10196 0.28270 1.00000
Ac6 Ac 0.75000 0.89804 0.71730 1.00000
Ac7 Ac 0.75000 0.39804 0.78270 1.00000
Ac8 Ac 0.25000 0.60196 0.21730 1.00000
Hf1 Hf 0.75000 0.81332 0.37773 1.00000
Hf2 Hf 0.25000 0.18668 0.62227 1.00000
Hf3 Hf 0.25000 0.68668 0.87773 1.00000
Hf4 Hf 0.75000 0.31332 0.12227 1.00000
O1 O 0.25000 0.76445 0.38167 1.00000
O2 O 0.75000 0.23555 0.61833 1.00000
O3 O 0.75000 0.73555 0.88167 1.00000
O4 O 0.25000 0.26445 0.11833 1.00000
O5 O 0.25000 0.52488 0.83539 1.00000
O6 O 0.75000 0.47512 0.16461 1.00000
O7 O 0.75000 0.97512 0.33539 1.00000
O8 O 0.25000 0.02488 0.66461 1.00000
O9 O 0.25000 0.72963 0.04031 1.00000
O10 O 0.75000 0.27037 0.95969 1.00000
O11 O 0.75000 0.77037 0.54031 1.00000
O12 O 0.25000 0.22963 0.45969 1.00000
O13 O 0.75000 0.72804 0.23249 1.00000
O14 O 0.25000 0.27196 0.76751 1.00000
O15 O 0.25000 0.77196 0.73249 1.00000
O16 O 0.75000 0.22804 0.26751 1.00000
O17 O 0.25000 0.99592 0.10201 1.00000
O18 O 0.75000 0.00408 0.89799 1.00000
O19 O 0.75000 0.50408 0.60201 1.00000
O20 O 0.25000 0.49592 0.39799 1.00000
