Hf4ZrN5
Alexandria ALEXAlex-ID: agm003661075 · 空间群: I4/m (#87)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB4C5_149_spg79
HfZrN2 HfN
2022-04-07 15:20:43.528269
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003661075).
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
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# CIF generated by HEAS from Alexandria entry agm003661075
data_agm003661075
_cell_length_a 4.56462
_cell_length_b 5.57401
_cell_length_c 5.57401
_cell_angle_alpha 80.34856
_cell_angle_beta 65.82935
_cell_angle_gamma 65.82935
_cell_volume 118.04400
_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 0.39880 0.40209 0.80244 1.00000
Hf2 Hf 0.80089 0.80244 0.59791 1.00000
Hf3 Hf 0.20123 0.19756 0.40209 1.00000
Hf4 Hf 0.60333 0.59791 0.19756 1.00000
Zr1 Zr 0.00102 1.00000 1.00000 1.00000
N1 N 0.89916 0.40867 0.79501 1.00000
N2 N 0.30783 0.79501 0.59133 1.00000
N3 N 0.69417 0.20499 0.40867 1.00000
N4 N 0.10284 0.59133 0.20499 1.00000
N5 N 0.50103 0.00000 0.00000 1.00000
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