MoH8Pt2Au
Alexandria ALEXAlex-ID: agm007757769 · 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_434_spg2
H10Pt MoPt H6Au MoPt2
2024-02-07 22:02:02
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007757769).
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 agm007757769
data_agm007757769
_cell_length_a 5.09001
_cell_length_b 4.42744
_cell_length_c 6.84504
_cell_angle_alpha 122.97920
_cell_angle_beta 63.07785
_cell_angle_gamma 115.86857
_cell_volume 111.59906
_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
Mo1 Mo 0.00000 0.50000 0.50000 1.00000
H1 H 0.23607 0.00832 0.66703 1.00000
H2 H 0.24233 0.64969 0.23786 1.00000
H3 H 0.76393 0.99168 0.33297 1.00000
H4 H 0.75677 0.51285 0.35318 1.00000
H5 H 0.24323 0.48715 0.64682 1.00000
H6 H 0.25674 0.16025 0.22585 1.00000
H7 H 0.74326 0.83975 0.77415 1.00000
H8 H 0.75767 0.35031 0.76214 1.00000
Pt1 Pt 0.42791 0.11030 0.37418 1.00000
Pt2 Pt 0.57209 0.88970 0.62582 1.00000
Au1 Au 0.00000 0.00000 0.00000 1.00000
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