Zr4H2N3
Alexandria ALEXAlex-ID: agm005688992 · 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
A2B3C4_30_spg12
Zr2H2N ZrN
2023-06-27 03:27:37.461525
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005688992).
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 agm005688992
data_agm005688992
_cell_length_a 3.20464
_cell_length_b 5.69980
_cell_length_c 6.74540
_cell_angle_alpha 81.84262
_cell_angle_beta 76.25843
_cell_angle_gamma 73.67301
_cell_volume 114.48372
_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 0.76772 0.16302 0.30155 1.00000
Zr2 Zr 0.23228 0.83698 0.69845 1.00000
Zr3 Zr 0.40761 0.29610 0.88869 1.00000
Zr4 Zr 0.59239 0.70390 0.11131 1.00000
H1 H 0.64833 0.08187 0.62148 1.00000
H2 H 0.35167 0.91813 0.37852 1.00000
N1 N 0.00000 0.00000 0.00000 1.00000
N2 N 0.17912 0.43326 0.20850 1.00000
N3 N 0.82088 0.56674 0.79150 1.00000
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