Zr2H5N2
Alexandria ALEXAlex-ID: agm007135872 · 空间群: Cm (#8)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B2C5_1494_spg8
H9N Zr2H2N ZrN
2024-01-27 20:24:08.841931
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007135872).
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}
}
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# CIF generated by HEAS from Alexandria entry agm007135872
data_agm007135872
_cell_length_a 7.64551
_cell_length_b 7.64551
_cell_length_c 7.94608
_cell_angle_alpha 58.57387
_cell_angle_beta 58.57387
_cell_angle_gamma 25.09537
_cell_volume 166.53893
_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
Zr1 Zr 0.73790 0.73811 0.96436 1.00000
Zr2 Zr 0.73811 0.73790 0.46436 1.00000
Zr3 Zr 0.47498 0.47516 0.74632 1.00000
Zr4 Zr 0.47516 0.47498 0.24632 1.00000
H1 H 0.70085 0.70319 0.74864 1.00000
H2 H 0.32569 0.32596 0.77825 1.00000
H3 H 0.70319 0.70085 0.24864 1.00000
H4 H 0.32596 0.32569 0.27825 1.00000
H5 H 0.88795 0.88765 0.07229 1.00000
H6 H 0.10585 0.10555 0.95930 1.00000
H7 H 0.88765 0.88795 0.57229 1.00000
H8 H 0.10555 0.10585 0.45930 1.00000
H9 H 0.51427 0.51445 0.95800 1.00000
H10 H 0.51445 0.51427 0.45800 1.00000
N1 N 0.88731 0.88704 0.44089 1.00000
N2 N 0.11410 0.11397 0.58192 1.00000
N3 N 0.88704 0.88731 0.94089 1.00000
N4 N 0.11397 0.11410 0.08192 1.00000
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