Mg2AlH6Rh
Alexandria ALEXAlex-ID: agm007447122 · 空间群: P-1 (#2)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D6_1367_spg1
MgH6 MgH2 AlRh
2024-02-08 18:32:01
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007447122).
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 agm007447122
data_agm007447122
_cell_length_a 4.66487
_cell_length_b 5.62521
_cell_length_c 5.48406
_cell_angle_alpha 59.94975
_cell_angle_beta 90.12409
_cell_angle_gamma 60.30626
_cell_volume 102.03922
_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
Mg1 Mg 0.41515 0.17510 0.15303 1.00000
Mg2 Mg 0.58485 0.82490 0.84697 1.00000
Al1 Al 0.50000 0.50000 0.50000 1.00000
H1 H 0.99696 0.23167 0.64929 1.00000
H2 H 0.48400 0.21883 0.45752 1.00000
H3 H 0.00304 0.76833 0.35071 1.00000
H4 H 0.92066 0.27850 0.07790 1.00000
H5 H 0.51600 0.78117 0.54248 1.00000
H6 H 0.07934 0.72150 0.92210 1.00000
Rh1 Rh 0.00000 0.00000 0.00000 1.00000
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