MnNb2H9
Alexandria ALEXAlex-ID: agm091786867 · 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
AB2C9_163_spg71
NbH2 H2 MnH2
2025-05-27 10:49:47
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm091786867).
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}
}
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# CIF generated by HEAS from Alexandria entry agm091786867
data_agm091786867
_cell_length_a 6.36138
_cell_length_b 6.36138
_cell_length_c 5.91263
_cell_angle_alpha 48.39915
_cell_angle_beta 131.60085
_cell_angle_gamma 152.44851
_cell_volume 80.77452
_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 0.00190 0.99810 0.99986 1.00000
Nb1 Nb 0.78131 0.21869 0.28582 1.00000
Nb2 Nb 0.22250 0.77750 0.71423 1.00000
H1 H 0.81202 0.18798 0.66210 1.00000
H2 H 0.19171 0.80829 0.33786 1.00000
H3 H 0.82497 0.17503 0.02383 1.00000
H4 H 0.17886 0.82114 0.97625 1.00000
H5 H 0.59591 0.40409 0.52640 1.00000
H6 H 0.40789 0.59211 0.47377 1.00000
H7 H 0.43672 0.56328 0.03984 1.00000
H8 H 0.56710 0.43290 0.96000 1.00000
H9 H 0.00187 0.99813 0.50005 1.00000
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