LiHf5N6
Alexandria ALEXAlex-ID: agm006126261 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB5C6_8_spg12
LiHf4N5 HfN
2023-08-31 02:29:31.263111
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006126261).
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 agm006126261
data_agm006126261
_cell_length_a 5.51907
_cell_length_b 5.51907
_cell_length_c 5.50314
_cell_angle_alpha 99.59946
_cell_angle_beta 99.59946
_cell_angle_gamma 119.90221
_cell_volume 137.01699
_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
N1 N 0.91486 0.57745 0.74521 1.00000
N2 N 0.42255 0.08514 0.25479 1.00000
N3 N 0.74677 0.74677 0.24912 1.00000
N4 N 0.25323 0.25323 0.75088 1.00000
N5 N 0.57745 0.91486 0.74521 1.00000
N6 N 0.08514 0.42255 0.25479 1.00000
Hf1 Hf 0.83873 0.16127 0.50000 1.00000
Hf2 Hf 0.66605 0.33395 0.00000 1.00000
Hf3 Hf 0.50000 0.50000 0.50000 1.00000
Hf4 Hf 0.33395 0.66605 1.00000 1.00000
Hf5 Hf 0.16127 0.83873 0.50000 1.00000
Li1 Li 0.00000 0.00000 0.00000 1.00000
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