Mn2H8PdSe
Alexandria ALEXAlex-ID: agm007261899 · 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_994_spg12
MnH2 Mn(HSe)2 H4Pd
2024-02-07 22:27:41
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007261899).
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 agm007261899
data_agm007261899
_cell_length_a 4.12248
_cell_length_b 5.13425
_cell_length_c 6.24465
_cell_angle_alpha 80.35510
_cell_angle_beta 71.13055
_cell_angle_gamma 64.74345
_cell_volume 113.04653
_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 0.35967 0.39404 0.88211 1.00000
Mn2 Mn 0.64033 0.60596 0.11789 1.00000
H1 H 0.52614 0.31156 0.11280 1.00000
H2 H 0.07714 0.38551 0.14196 1.00000
H3 H 0.71330 0.85901 0.21058 1.00000
H4 H 0.47386 0.68844 0.88721 1.00000
H5 H 0.92286 0.61449 0.85804 1.00000
H6 H 0.28670 0.14099 0.78942 1.00000
H7 H 0.75973 0.10808 0.79144 1.00000
H8 H 0.24027 0.89192 0.20856 1.00000
Pd1 Pd 0.00000 0.00000 0.00000 1.00000
Se1 Se 0.50000 0.50000 0.50000 1.00000
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