MnAl(H4Pd)2
Alexandria ALEXAlex-ID: agm007306367 · 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
ABC2D8_196_spg2
MnH2 AlPd2 H2
2024-02-07 22:57:53
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007306367).
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 agm007306367
data_agm007306367
_cell_length_a 5.01114
_cell_length_b 4.39908
_cell_length_c 4.91406
_cell_angle_alpha 109.11884
_cell_angle_beta 79.36084
_cell_angle_gamma 110.41289
_cell_volume 95.62155
_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 0.00000 0.00000 0.50000 1.00000
Al1 Al 0.00000 0.00000 0.00000 1.00000
H1 H 0.79418 0.13872 0.36987 1.00000
H2 H 0.48683 0.26971 0.01767 1.00000
H3 H 0.11771 0.76580 0.18756 1.00000
H4 H 0.20582 0.86128 0.63013 1.00000
H5 H 0.51317 0.73029 0.98233 1.00000
H6 H 0.88229 0.23420 0.81244 1.00000
H7 H 0.72065 0.62866 0.43105 1.00000
H8 H 0.27935 0.37134 0.56895 1.00000
Pd1 Pd 0.63030 0.42961 0.71465 1.00000
Pd2 Pd 0.36970 0.57039 0.28535 1.00000
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