Mn2VH8
Alexandria ALEXAlex-ID: agm006406352 · 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
AB2C8_1207_spg2
VH2 H2 MnH2
2023-12-25 14:26:23
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006406352).
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 agm006406352
data_agm006406352
_cell_length_a 2.79248
_cell_length_b 4.47199
_cell_length_c 5.31128
_cell_angle_alpha 93.05543
_cell_angle_beta 105.26416
_cell_angle_gamma 89.95488
_cell_volume 63.89010
_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 0.65380 0.78664 0.30773 1.00000
H2 H 0.31576 0.66295 0.63192 1.00000
H3 H 0.12623 0.96830 0.25286 1.00000
H4 H 0.01535 0.29443 0.03163 1.00000
H5 H 0.87377 0.03170 0.74714 1.00000
H6 H 0.68424 0.33706 0.36808 1.00000
H7 H 0.34620 0.21336 0.69227 1.00000
H8 H 0.98465 0.70557 0.96837 1.00000
Mn1 Mn 0.14075 0.57154 0.28084 1.00000
Mn2 Mn 0.85925 0.42846 0.71916 1.00000
V1 V 0.50000 0.00000 0.00000 1.00000
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