MnMo2H7
Alexandria ALEXAlex-ID: agm006205352 · 空间群: R-3m (#166)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C7_484_spg166
Mo2H3 H2 MnH2
2024-02-07 14:04:06
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006205352).
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 agm006205352
data_agm006205352
_cell_length_a 4.55989
_cell_length_b 4.55979
_cell_length_c 5.19853
_cell_angle_alpha 116.00422
_cell_angle_beta 63.98910
_cell_angle_gamma 119.98445
_cell_volume 80.73212
_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 0.07548 0.78406 0.22242 1.00000
H2 H 0.87173 0.92811 0.77087 1.00000
H3 H 0.40141 0.45763 0.77111 1.00000
H4 H 0.07372 0.25426 0.22244 1.00000
H5 H 0.47305 0.85518 0.49681 1.00000
H6 H 0.54530 0.25285 0.22261 1.00000
H7 H 0.87146 0.45661 0.77145 1.00000
Mo1 Mo 0.33408 0.99565 0.91519 1.00000
Mo2 Mo 0.61278 0.71696 0.07844 1.00000
Mn1 Mn 0.97338 0.35608 0.99682 1.00000
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