Mo2NCl7
Alexandria ALEXAlex-ID: agm005255667 · 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
AB2C7_95_spg2
Mo2NCl7
2023-03-30 04:14:33.539570
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005255667).
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 agm005255667
data_agm005255667
_cell_length_a 9.55450
_cell_length_b 10.39319
_cell_length_c 14.14237
_cell_angle_alpha 101.79080
_cell_angle_beta 105.51100
_cell_angle_gamma 104.61811
_cell_volume 1252.52527
_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 0.05829 0.93842 0.72715 1.00000
Mo2 Mo 0.94171 0.06158 0.27285 1.00000
Mo3 Mo 0.84509 0.57274 0.67673 1.00000
Mo4 Mo 0.15491 0.42726 0.32327 1.00000
Mo5 Mo 0.62020 0.40019 0.81957 1.00000
Mo6 Mo 0.37980 0.59981 0.18043 1.00000
Mo7 Mo 0.47066 0.11189 0.77256 1.00000
Mo8 Mo 0.52934 0.88811 0.22744 1.00000
N1 N 0.25129 0.01644 0.75255 1.00000
N2 N 0.74871 0.98356 0.24745 1.00000
N3 N 0.74694 0.49538 0.74710 1.00000
N4 N 0.25306 0.50462 0.25290 1.00000
Cl1 Cl 0.95841 0.05185 0.61949 1.00000
Cl2 Cl 0.04159 0.94815 0.38051 1.00000
Cl3 Cl 0.03249 0.06062 0.87216 1.00000
Cl4 Cl 0.96751 0.93938 0.12784 1.00000
Cl5 Cl 0.02595 0.74319 0.58998 1.00000
Cl6 Cl 0.97405 0.25681 0.41002 1.00000
Cl7 Cl 0.07043 0.75727 0.82278 1.00000
Cl8 Cl 0.92957 0.24273 0.17722 1.00000
Cl9 Cl 0.75163 0.76617 0.68713 1.00000
Cl10 Cl 0.24837 0.23383 0.31287 1.00000
Cl11 Cl 0.01729 0.45406 0.67958 1.00000
Cl12 Cl 0.98271 0.54594 0.32042 1.00000
Cl13 Cl 0.68045 0.45561 0.51560 1.00000
Cl14 Cl 0.31955 0.54439 0.48440 1.00000
Cl15 Cl 0.51022 0.57280 0.81981 1.00000
Cl16 Cl 0.48978 0.42720 0.18019 1.00000
Cl17 Cl 0.80375 0.49275 0.97760 1.00000
Cl18 Cl 0.19625 0.50725 0.02240 1.00000
Cl19 Cl 0.73341 0.22072 0.77325 1.00000
Cl20 Cl 0.26659 0.77928 0.22675 1.00000
Cl21 Cl 0.40575 0.25685 0.65705 1.00000
Cl22 Cl 0.59425 0.74315 0.34295 1.00000
Cl23 Cl 0.43588 0.29089 0.89740 1.00000
Cl24 Cl 0.56412 0.70911 0.10260 1.00000
Cl25 Cl 0.43777 0.94100 0.62925 1.00000
Cl26 Cl 0.56223 0.05900 0.37075 1.00000
Cl27 Cl 0.56894 0.01757 0.89562 1.00000
Cl28 Cl 0.43106 0.98243 0.10438 1.00000
