Mo2F13
Alexandria ALEXAlex-ID: agm003285697 · 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
A2B13_62_spg2
MoF6 F2
2022-01-14 12:02:47.089737
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003285697).
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 agm003285697
data_agm003285697
_cell_length_a 5.15457
_cell_length_b 6.65172
_cell_length_c 7.79490
_cell_angle_alpha 116.04079
_cell_angle_beta 89.64184
_cell_angle_gamma 100.36222
_cell_volume 235.41266
_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 0.82080 0.85160 0.72467 1.00000
Mo2 Mo 0.17920 0.14840 0.27533 1.00000
F1 F 0.61600 0.56617 0.06200 1.00000
F2 F 0.38400 0.43383 0.93800 1.00000
F3 F 0.00000 0.00000 0.00000 1.00000
F4 F 0.14738 0.91759 0.62964 1.00000
F5 F 0.85262 0.08241 0.37036 1.00000
F6 F 0.91259 0.58967 0.71650 1.00000
F7 F 0.08741 0.41033 0.28350 1.00000
F8 F 0.65145 0.71234 0.47998 1.00000
F9 F 0.34855 0.28766 0.52002 1.00000
F10 F 0.49943 0.79356 0.82665 1.00000
F11 F 0.50057 0.20644 0.17335 1.00000
F12 F 0.77893 0.14702 0.78880 1.00000
F13 F 0.22107 0.85298 0.21120 1.00000
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