Mo3NCl7
Alexandria ALEXAlex-ID: agm005990399 · 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
AB3C7_23_spg8
Mo2NCl7 MoN2 MoCl2
2023-08-12 05:44:08.186846
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005990399).
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 agm005990399
data_agm005990399
_cell_length_a 6.57267
_cell_length_b 6.57405
_cell_length_c 7.51381
_cell_angle_alpha 77.25230
_cell_angle_beta 64.06369
_cell_angle_gamma 60.00700
_cell_volume 252.86593
_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
Mo1 Mo 0.02812 0.32593 0.61784 1.00000
Mo2 Mo 0.63737 0.71639 0.61790 1.00000
Mo3 Mo 0.02834 0.71639 0.61790 1.00000
N1 N 0.79663 0.58552 0.82123 1.00000
Cl1 Cl 0.32291 0.92034 0.43384 1.00000
Cl2 Cl 0.29912 0.58239 0.81938 1.00000
Cl3 Cl 0.86066 0.91185 0.36683 1.00000
Cl4 Cl 0.29846 0.08711 0.82044 1.00000
Cl5 Cl 0.79398 0.08711 0.82044 1.00000
Cl6 Cl 0.34798 0.42476 0.36650 1.00000
Cl7 Cl 0.86076 0.42476 0.36650 1.00000
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