MnNiH5Rh
Alexandria ALEXAlex-ID: agm006830984 · 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
ABCD5_239_spg15
MnH2 MnNi4H5 MnH3Rh2 H8Rh3
2024-03-26 04:46:40.472022
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006830984).
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 agm006830984
data_agm006830984
_cell_length_a 4.61909
_cell_length_b 4.62233
_cell_length_c 5.80181
_cell_angle_alpha 94.03276
_cell_angle_beta 86.20627
_cell_angle_gamma 96.84783
_cell_volume 122.47713
_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 0.50001 0.50003 0.50000 1.00000
Mn2 Mn 0.99999 0.99999 0.99999 1.00000
Ni1 Ni 0.48266 0.98271 0.25048 1.00000
Ni2 Ni 0.51732 0.01729 0.74953 1.00000
H1 H 0.74910 0.25133 0.24944 1.00000
H2 H 0.25094 0.74862 0.75052 1.00000
H3 H 0.26980 0.25805 0.24780 1.00000
H4 H 0.73024 0.74199 0.75228 1.00000
H5 H 0.75900 0.77149 0.25215 1.00000
H6 H 0.24097 0.22848 0.74787 1.00000
H7 H 0.23928 0.79326 0.42366 1.00000
H8 H 0.76066 0.20674 0.57632 1.00000
H9 H 0.29237 0.73805 0.07722 1.00000
H10 H 0.70765 0.26199 0.92276 1.00000
Rh1 Rh 0.03385 0.53442 0.25005 1.00000
Rh2 Rh 0.96616 0.46557 0.74993 1.00000
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