MnVN2
Alexandria ALEXAlex-ID: agm005234604 · 空间群: Pna2_1 (#33)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2_123_spg33
VN MnN
2023-05-07 07:56:44.581497
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005234604).
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 agm005234604
data_agm005234604
_cell_length_a 5.25577
_cell_length_b 5.34402
_cell_length_c 6.08968
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 171.04067
_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 0.58931 0.99799 0.87487 1.00000
Mn2 Mn 0.41069 0.49799 0.12513 1.00000
Mn3 Mn 0.91069 0.49799 0.37487 1.00000
Mn4 Mn 0.08931 0.99799 0.62513 1.00000
V1 V 0.58933 0.00799 0.37514 1.00000
V2 V 0.41067 0.50799 0.62486 1.00000
V3 V 0.91067 0.50799 0.87514 1.00000
V4 V 0.08933 0.00799 0.12486 1.00000
N1 N 0.57785 0.35750 0.86967 1.00000
N2 N 0.42215 0.85750 0.13033 1.00000
N3 N 0.92215 0.85750 0.36967 1.00000
N4 N 0.07785 0.35750 0.63033 1.00000
N5 N 0.57515 0.35853 0.37938 1.00000
N6 N 0.42485 0.85853 0.62062 1.00000
N7 N 0.92485 0.85853 0.87938 1.00000
N8 N 0.07515 0.35853 0.12062 1.00000
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