Mn2H5Pt2
Alexandria ALEXAlex-ID: agm006407699 · 空间群: Ima2 (#46)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B2C5_1177_spg46
H10Pt MnH2 MnPt
2024-02-28 01:19:50.992119
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006407699).
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 agm006407699
data_agm006407699
_cell_length_a 8.29407
_cell_length_b 8.29407
_cell_length_c 8.29407
_cell_angle_alpha 147.80087
_cell_angle_beta 148.42346
_cell_angle_gamma 45.72182
_cell_volume 158.67109
_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 0.60201 0.65345 0.01135 1.00000
Mn2 Mn 0.39799 0.40934 0.05144 1.00000
Mn3 Mn 0.14210 0.15345 0.05144 1.00000
Mn4 Mn 0.85790 0.90934 0.01135 1.00000
H1 H 0.19520 0.72856 0.03268 1.00000
H2 H 0.80480 0.83748 0.53336 1.00000
H3 H 0.19588 0.22856 0.53336 1.00000
H4 H 0.80412 0.33748 0.03268 1.00000
H5 H 0.51404 0.03340 0.21326 1.00000
H6 H 0.48596 0.69922 0.51937 1.00000
H7 H 0.32015 0.53340 0.51937 1.00000
H8 H 0.67985 0.19922 0.21326 1.00000
H9 H 0.80723 0.65923 0.96647 1.00000
H10 H 0.19277 0.15923 0.85200 1.00000
Pt1 Pt 0.50000 0.03616 0.53616 1.00000
Pt2 Pt 0.00000 0.53616 0.53616 1.00000
Pt3 Pt 0.81905 0.27924 0.59829 1.00000
Pt4 Pt 0.18095 0.77924 0.46019 1.00000
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