Mn2VInH6
Alexandria ALEXAlex-ID: agm007889189 · 空间群: C2/c (#15)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D6_420_spg15
VH2 MnH2 In
2025-04-29 17:53:25
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007889189).
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 agm007889189
data_agm007889189
_cell_length_a 6.15252
_cell_length_b 6.15252
_cell_length_c 4.63722
_cell_angle_alpha 84.14311
_cell_angle_beta 95.85689
_cell_angle_gamma 77.62809
_cell_volume 169.17096
_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 0.90275 0.24492 0.21718 1.00000
Mn2 Mn 0.24492 0.90275 0.28282 1.00000
Mn3 Mn 0.09725 0.75508 0.78282 1.00000
Mn4 Mn 0.75508 0.09725 0.71718 1.00000
V1 V 0.17245 0.17245 0.75000 1.00000
V2 V 0.82755 0.82755 0.25000 1.00000
In1 In 0.60645 0.60645 0.75000 1.00000
In2 In 0.39355 0.39355 0.25000 1.00000
H1 H 0.65027 0.90787 0.91517 1.00000
H2 H 0.90787 0.65027 0.58483 1.00000
H3 H 0.34973 0.09213 0.08483 1.00000
H4 H 0.09213 0.34973 0.41517 1.00000
H5 H 0.90003 0.28741 0.84190 1.00000
H6 H 0.28741 0.90003 0.65810 1.00000
H7 H 0.09997 0.71259 0.15810 1.00000
H8 H 0.71259 0.09997 0.34190 1.00000
H9 H 0.46040 0.18688 0.69742 1.00000
H10 H 0.18688 0.46040 0.80258 1.00000
H11 H 0.53960 0.81312 0.30258 1.00000
H12 H 0.81312 0.53960 0.19742 1.00000
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