MnNb3Cl7O2
Alexandria ALEXAlex-ID: agm020157516 · 空间群: C2/c (#15)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3D7_16_spg15
Nb3Cl8 NbCl2O Nb3Cl5O2 Mn7Cl12O
2024-11-18 04:29:48.100179
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm020157516).
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 agm020157516
data_agm020157516
_cell_length_a 10.19796
_cell_length_b 10.19796
_cell_length_c 12.94621
_cell_angle_alpha 86.95019
_cell_angle_beta 86.95019
_cell_angle_gamma 100.86001
_cell_volume 1317.65122
_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
Mn1 Mn 0.89414 0.10586 0.50000 1.00000
Mn2 Mn 0.99971 0.00002 0.24990 1.00000
Mn3 Mn 0.10593 0.89407 0.00000 1.00000
Mn4 Mn 0.99998 0.00029 0.75010 1.00000
Nb1 Nb 0.56085 0.17795 0.63708 1.00000
Nb2 Nb 0.90118 0.35968 0.13685 1.00000
Nb3 Nb 0.64162 0.93391 0.69433 1.00000
Nb4 Nb 0.17789 0.56063 0.13694 1.00000
Nb5 Nb 0.93382 0.64132 0.19414 1.00000
Nb6 Nb 0.06609 0.35838 0.30567 1.00000
Nb7 Nb 0.43937 0.82211 0.86306 1.00000
Nb8 Nb 0.09884 0.64017 0.36303 1.00000
Nb9 Nb 0.82205 0.43915 0.36292 1.00000
Nb10 Nb 0.35983 0.90116 0.63697 1.00000
Nb11 Nb 0.35868 0.06618 0.80586 1.00000
Nb12 Nb 0.64032 0.09882 0.86315 1.00000
Cl1 Cl 0.68850 0.28902 0.24564 1.00000
Cl2 Cl 0.37881 0.62119 0.00000 1.00000
Cl3 Cl 0.58312 0.91466 0.99879 1.00000
Cl4 Cl 0.37657 0.28680 0.70366 1.00000
Cl5 Cl 0.87403 0.86168 0.11275 1.00000
Cl6 Cl 0.71320 0.62343 0.29634 1.00000
Cl7 Cl 0.46170 0.20267 0.94759 1.00000
Cl8 Cl 0.62126 0.37874 0.50000 1.00000
Cl9 Cl 0.79733 0.53830 0.05241 1.00000
Cl10 Cl 0.01926 0.20759 0.64216 1.00000
Cl11 Cl 0.62373 0.71330 0.79654 1.00000
Cl12 Cl 0.20262 0.46138 0.44736 1.00000
Cl13 Cl 0.80129 0.19871 0.00000 1.00000
Cl14 Cl 0.79241 0.98074 0.35784 1.00000
Cl15 Cl 0.71098 0.31150 0.75436 1.00000
Cl16 Cl 0.86204 0.87422 0.61285 1.00000
Cl17 Cl 0.98091 0.79273 0.85776 1.00000
Cl18 Cl 0.28926 0.68853 0.74580 1.00000
Cl19 Cl 0.08534 0.41688 0.00121 1.00000
Cl20 Cl 0.41704 0.08534 0.50137 1.00000
Cl21 Cl 0.91466 0.58296 0.49863 1.00000
Cl22 Cl 0.13832 0.12597 0.88725 1.00000
Cl23 Cl 0.53862 0.79738 0.55264 1.00000
Cl24 Cl 0.12578 0.13796 0.38715 1.00000
Cl25 Cl 0.28670 0.37627 0.20346 1.00000
Cl26 Cl 0.20727 0.01909 0.14224 1.00000
Cl27 Cl 0.31147 0.71074 0.25420 1.00000
Cl28 Cl 0.19924 0.80076 0.50000 1.00000
O1 O 0.22424 0.97931 0.70444 1.00000
O2 O 0.97921 0.22389 0.20433 1.00000
O3 O 0.09420 0.70273 0.08736 1.00000
O4 O 0.29727 0.90580 0.91264 1.00000
O5 O 0.70293 0.09426 0.58749 1.00000
O6 O 0.02069 0.77576 0.29556 1.00000
O7 O 0.90574 0.29707 0.41251 1.00000
O8 O 0.77611 0.02079 0.79567 1.00000
