Hf6Ni3N
Alexandria ALEXAlex-ID: agm003576237 · 空间群: P2_1/c (#14)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3C6_272_spg14
HfNi Hf3NiN Hf
2022-03-30 08:48:45.485655
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003576237).
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 agm003576237
data_agm003576237
_cell_length_a 5.69435
_cell_length_b 6.78914
_cell_length_c 8.81493
_cell_angle_alpha 90.00000
_cell_angle_beta 86.38514
_cell_angle_gamma 90.00000
_cell_volume 340.10500
_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 0.67175 0.15519 0.94130 1.00000
Hf2 Hf 0.63862 0.20460 0.56767 1.00000
Hf3 Hf 0.66168 0.45409 0.26169 1.00000
Hf4 Hf 0.33832 0.54591 0.73831 1.00000
Hf5 Hf 0.36138 0.79540 0.43233 1.00000
Hf6 Hf 0.32825 0.84481 0.05870 1.00000
Hf7 Hf 0.17175 0.34481 0.44130 1.00000
Hf8 Hf 0.13862 0.29540 0.06767 1.00000
Hf9 Hf 0.16168 0.04591 0.76169 1.00000
Hf10 Hf 0.83832 0.95409 0.23831 1.00000
Hf11 Hf 0.86138 0.70460 0.93233 1.00000
Hf12 Hf 0.82825 0.65519 0.55870 1.00000
Ni1 Ni 0.58166 0.88776 0.73716 1.00000
Ni2 Ni 0.50000 0.50000 0.00000 1.00000
Ni3 Ni 0.41834 0.11224 0.26284 1.00000
Ni4 Ni 0.08166 0.61224 0.23716 1.00000
Ni5 Ni 0.00000 0.00000 0.50000 1.00000
Ni6 Ni 0.91834 0.38776 0.76284 1.00000
N1 N 0.50000 0.50000 0.50000 1.00000
N2 N 0.00000 0.00000 0.00000 1.00000
