MnAl(H2Rh)2
Alexandria ALEXAlex-ID: agm007102766 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D4_39_spg82
MnH2 MnAl5Rh6 H2 H8Rh3
2024-06-24 12:00:39.961080
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007102766).
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 agm007102766
data_agm007102766
_cell_length_a 4.30911
_cell_length_b 4.67785
_cell_length_c 4.46758
_cell_angle_alpha 101.15069
_cell_angle_beta 107.38944
_cell_angle_gamma 113.87858
_cell_volume 73.30604
_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 0.50567 0.41500 0.90731 1.00000
Al1 Al 0.72058 0.96092 0.67051 1.00000
H1 H 0.63048 0.20345 0.20575 1.00000
H2 H 0.27643 0.42098 0.45066 1.00000
H3 H 0.23358 0.68322 0.02022 1.00000
H4 H 0.83491 0.75722 0.31538 1.00000
Rh1 Rh 0.98673 0.53915 0.58271 1.00000
Rh2 Rh 0.19868 0.02005 0.23451 1.00000
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