Dy2HfN3
Alexandria ALEXAlex-ID: agm033700565 · 空间群: Fddd (#70)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3_2914_spg15
Dy2HfN3
2025-01-02 18:49:42
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm033700565).
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 agm033700565
data_agm033700565
_cell_length_a 11.16681
_cell_length_b 10.64972
_cell_length_c 5.83662
_cell_angle_alpha 79.43894
_cell_angle_beta 69.64231
_cell_angle_gamma 30.91876
_cell_volume 324.67801
_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
Dy1 Dy 0.99963 0.99963 0.50037 1.00000
Dy2 Dy 0.41707 0.41707 0.58293 1.00000
Dy3 Dy 0.83293 0.83293 0.66707 1.00000
Dy4 Dy 0.25037 0.25037 0.74963 1.00000
Dy5 Dy 0.74963 0.74963 0.25037 1.00000
Dy6 Dy 0.66707 0.66707 0.83293 1.00000
Dy7 Dy 0.58293 0.58293 0.41707 1.00000
Dy8 Dy 0.50037 0.50037 0.99963 1.00000
Hf1 Hf 0.91669 0.91669 0.08331 1.00000
Hf2 Hf 0.33331 0.33331 0.16669 1.00000
Hf3 Hf 0.16669 0.16669 0.33331 1.00000
Hf4 Hf 0.08331 0.08331 0.91669 1.00000
N1 N 0.66303 0.16328 0.85556 1.00000
N2 N 0.16328 0.66303 0.31813 1.00000
N3 N 0.58697 0.08672 0.39444 1.00000
N4 N 0.08672 0.58697 0.93187 1.00000
N5 N 0.47946 0.02054 0.02054 1.00000
N6 N 0.02054 0.47946 0.47946 1.00000
N7 N 0.93187 0.39444 0.08672 1.00000
N8 N 0.39444 0.93187 0.58697 1.00000
N9 N 0.31813 0.85556 0.16328 1.00000
N10 N 0.85556 0.31813 0.66303 1.00000
N11 N 0.77054 0.22946 0.22946 1.00000
N12 N 0.22946 0.77054 0.77054 1.00000
