Hf2TaOs3
Alexandria ALEXAlex-ID: agm043477779 · 空间群: Cmcm (#63)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3_2913_spg63
Ta3Os2 Ta3Os4 HfOs
2025-04-15 05:59:24
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm043477779).
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 agm043477779
data_agm043477779
_cell_length_a 13.94582
_cell_length_b 13.94582
_cell_length_c 4.51532
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 152.54701
_cell_volume 404.85256
_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 0.37495 0.62505 0.25000 1.00000
Hf2 Hf 0.45851 0.54149 0.75000 1.00000
Hf3 Hf 0.54149 0.45851 0.25000 1.00000
Hf4 Hf 0.62505 0.37495 0.75000 1.00000
Hf5 Hf 0.12496 0.87504 0.75000 1.00000
Hf6 Hf 0.70848 0.29152 0.25000 1.00000
Hf7 Hf 0.29152 0.70848 0.75000 1.00000
Hf8 Hf 0.87504 0.12496 0.25000 1.00000
Ta1 Ta 0.95864 0.04136 0.75000 1.00000
Ta2 Ta 0.04136 0.95864 0.25000 1.00000
Ta3 Ta 0.20859 0.79141 0.25000 1.00000
Ta4 Ta 0.79141 0.20859 0.75000 1.00000
Os1 Os 0.71547 0.79721 0.25000 1.00000
Os2 Os 0.20279 0.28453 0.25000 1.00000
Os3 Os 0.28453 0.20279 0.75000 1.00000
Os4 Os 0.79721 0.71547 0.75000 1.00000
Os5 Os 0.87948 0.62951 0.25000 1.00000
Os6 Os 0.37049 0.12052 0.25000 1.00000
Os7 Os 0.96146 0.54317 0.75000 1.00000
Os8 Os 0.45683 0.03854 0.75000 1.00000
Os9 Os 0.03854 0.45683 0.25000 1.00000
Os10 Os 0.54317 0.96146 0.25000 1.00000
Os11 Os 0.12052 0.37049 0.75000 1.00000
Os12 Os 0.62951 0.87948 0.75000 1.00000
