Mo2H7C
Alexandria ALEXAlex-ID: agm006201350 · 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_1330_spg8
Mo2H3 H4C
2023-11-02 12:09:51
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006201350).
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 agm006201350
data_agm006201350
_cell_length_a 4.04898
_cell_length_b 4.04682
_cell_length_c 8.56690
_cell_angle_alpha 103.58360
_cell_angle_beta 63.06901
_cell_angle_gamma 119.98183
_cell_volume 108.39626
_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 0.20140 0.84304 0.24478 1.00000
H2 H 0.57513 0.12756 0.73938 1.00000
H3 H 0.88282 0.92880 0.73833 1.00000
H4 H 0.20487 0.34771 0.24477 1.00000
H5 H 0.51503 0.84848 0.44239 1.00000
H6 H 0.70508 0.34376 0.24491 1.00000
H7 H 0.08250 0.43449 0.73719 1.00000
Mo1 Mo 0.53808 0.17377 0.06758 1.00000
Mo2 Mo 0.72790 0.84420 0.21935 1.00000
C1 C 0.79957 0.16559 0.78949 1.00000
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