Mo2H7F
Alexandria ALEXAlex-ID: agm006196301 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C7_413_spg12
H9F MoH MoF3
2023-11-16 06:32:45
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006196301).
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 agm006196301
data_agm006196301
_cell_length_a 5.31166
_cell_length_b 5.06308
_cell_length_c 8.22692
_cell_angle_alpha 32.25487
_cell_angle_beta 63.95273
_cell_angle_gamma 63.55792
_cell_volume 104.81570
_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
H1 H 0.52243 0.36945 0.52116 1.00000
H2 H 0.55366 0.75193 0.53628 1.00000
H3 H 0.99583 0.95340 0.39395 1.00000
H4 H 0.98116 0.93308 0.67556 1.00000
H5 H 0.39677 0.40698 0.97472 1.00000
H6 H 0.57630 0.66549 0.00139 1.00000
H7 H 0.54778 0.43839 0.38542 1.00000
Mo1 Mo 0.72592 0.70747 0.72219 1.00000
Mo2 Mo 0.25274 0.29420 0.28452 1.00000
F1 F 0.94741 0.97961 0.00482 1.00000
获取直接链接