H7PbAu2
Alexandria ALEXAlex-ID: agm006201103 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C7_331_spg12
PbAu2 H6Pb H6Au
2024-02-07 07:20:18
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006201103).
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}
}
晶体结构 3D 渲染
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# CIF generated by HEAS from Alexandria entry agm006201103
data_agm006201103
_cell_length_a 3.43925
_cell_length_b 17.64394
_cell_length_c 8.69034
_cell_angle_alpha 33.64963
_cell_angle_beta 82.76525
_cell_angle_gamma 111.91536
_cell_volume 143.08549
_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
Pb1 Pb 0.70663 0.97013 0.09868 1.00000
H1 H 0.84399 0.30356 0.92718 1.00000
H2 H 0.73486 0.85870 0.89928 1.00000
H3 H 0.38109 0.35554 0.09027 1.00000
H4 H 0.93299 0.69159 0.84822 1.00000
H5 H 0.41536 0.72209 0.10411 1.00000
H6 H 0.79289 0.27030 0.90136 1.00000
H7 H 0.49261 0.32556 0.60313 1.00000
Au1 Au 0.28620 0.63138 0.94024 1.00000
Au2 Au 0.91340 0.37116 0.08753 1.00000
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