Mn(VH3)4
Alexandria ALEXAlex-ID: agm075892233 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB4C12_19_spg1
VH2 H2 MnH2
2025-05-26 17:51:10
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm075892233).
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 agm075892233
data_agm075892233
_cell_length_a 4.13059
_cell_length_b 4.13059
_cell_length_c 5.72882
_cell_angle_alpha 90.26108
_cell_angle_beta 89.73892
_cell_angle_gamma 89.87516
_cell_volume 97.74148
_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 0.00697 0.99303 0.86938 1.00000
V1 V 0.50809 0.00356 0.58907 1.00000
V2 V 0.01735 0.49441 0.14971 1.00000
V3 V 0.99644 0.49191 0.58907 1.00000
V4 V 0.50559 0.98265 0.14971 1.00000
H1 H 0.73479 0.26521 0.90790 1.00000
H2 H 0.02442 0.97558 0.14967 1.00000
H3 H 0.28038 0.26649 0.86945 1.00000
H4 H 0.74780 0.73415 0.36940 1.00000
H5 H 0.98922 0.01078 0.58917 1.00000
H6 H 0.27911 0.72089 0.83093 1.00000
H7 H 0.73351 0.71962 0.86945 1.00000
H8 H 0.26585 0.25220 0.36940 1.00000
H9 H 0.53314 0.46686 0.61638 1.00000
H10 H 0.26435 0.73565 0.37656 1.00000
H11 H 0.74928 0.25072 0.36225 1.00000
H12 H 0.48049 0.51951 0.12243 1.00000
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