Hf2ScH4
Alexandria ALEXAlex-ID: agm003458909 · 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
AB2C4_6_spg74
HfScH4 Hf
2022-02-17 17:06:39.501346
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003458909).
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 agm003458909
data_agm003458909
_cell_length_a 6.09868
_cell_length_b 6.09877
_cell_length_c 6.09573
_cell_angle_alpha 119.99955
_cell_angle_beta 120.00339
_cell_angle_gamma 90.01727
_cell_volume 160.28923
_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 0.62500 0.37500 0.75000 1.00000
Hf2 Hf 0.62501 0.87501 0.25001 1.00000
Hf3 Hf 0.62500 0.37500 0.25000 1.00000
Hf4 Hf 0.12498 0.37499 0.74999 1.00000
Sc1 Sc 0.24951 0.75037 0.50000 1.00000
Sc2 Sc 0.00050 0.99963 1.00000 1.00000
H1 H 0.85953 0.14005 0.27990 1.00000
H2 H 0.39046 0.60994 0.22009 1.00000
H3 H 0.85990 0.57940 0.71976 1.00000
H4 H 0.85985 0.14047 0.72003 1.00000
H5 H 0.42068 0.14007 0.28032 1.00000
H6 H 0.39010 0.17061 0.78025 1.00000
H7 H 0.39015 0.60954 0.77997 1.00000
H8 H 0.82933 0.60993 0.21969 1.00000
获取直接链接