AcY2HfN4
Alexandria ALEXAlex-ID: agm004777136 · 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
ABC2D4_403_spg63
Y2HfN3 AcN
2022-07-18 13:17:18.292963
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004777136).
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 agm004777136
data_agm004777136
_cell_length_a 3.53165
_cell_length_b 6.41726
_cell_length_c 12.25159
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 105.97200
_cell_volume 266.94521
_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 0.10316 0.20631 0.75000 1.00000
Ac2 Ac 0.89684 0.79369 0.25000 1.00000
Y1 Y 0.37067 0.74134 0.53321 1.00000
Y2 Y 0.62933 0.25866 0.03321 1.00000
Y3 Y 0.62933 0.25866 0.46679 1.00000
Y4 Y 0.37067 0.74134 0.96679 1.00000
Hf1 Hf 0.84074 0.68148 0.75000 1.00000
Hf2 Hf 0.15926 0.31852 0.25000 1.00000
N1 N 0.25821 0.51642 0.11844 1.00000
N2 N 0.74179 0.48358 0.61844 1.00000
N3 N 0.74179 0.48358 0.88156 1.00000
N4 N 0.25821 0.51642 0.38156 1.00000
N5 N 0.00000 0.00000 0.50000 1.00000
N6 N 0.00000 0.00000 0.00000 1.00000
N7 N 0.43589 0.87177 0.75000 1.00000
N8 N 0.56411 0.12823 0.25000 1.00000
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