Mo3H9N2
Alexandria ALEXAlex-ID: agm006200317 · 空间群: P-1 (#2)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B3C9_518_spg2
MoH H3N
2024-02-02 04:50:26
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006200317).
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 agm006200317
data_agm006200317
_cell_length_a 4.06359
_cell_length_b 4.06267
_cell_length_c 11.79461
_cell_angle_alpha 90.05504
_cell_angle_beta 71.24681
_cell_angle_gamma 120.01506
_cell_volume 156.58981
_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 0.08554 0.54370 0.66750 1.00000
N2 N 0.91446 0.45630 0.33250 1.00000
Mo1 Mo 0.17391 0.58716 0.12823 1.00000
Mo2 Mo 0.00000 0.00000 0.00000 1.00000
Mo3 Mo 0.82609 0.41284 0.87177 1.00000
H1 H 0.98237 0.69985 0.37114 1.00000
H2 H 0.01597 0.31315 0.37055 1.00000
H3 H 0.50000 0.00000 0.00000 1.00000
H4 H 0.98403 0.68685 0.62945 1.00000
H5 H 0.40108 0.71841 0.63136 1.00000
H6 H 0.59892 0.28159 0.36864 1.00000
H7 H 0.01763 0.30015 0.62886 1.00000
H8 H 0.00000 0.50000 0.00000 1.00000
H9 H 0.50000 0.50000 0.00000 1.00000
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