Ba12H2Pb5
Alexandria ALEXAlex-ID: agm003370201 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B5C12_132_spg12
Ba2Pb BaH2 Ba
2022-02-07 00:10:10.928446
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003370201).
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 agm003370201
data_agm003370201
_cell_length_a 9.21784
_cell_length_b 10.27150
_cell_length_c 11.45553
_cell_angle_alpha 106.61009
_cell_angle_beta 90.00000
_cell_angle_gamma 116.66090
_cell_volume 918.37768
_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
Ba1 Ba 0.86278 0.72556 0.19556 1.00000
Ba2 Ba 0.10488 0.70625 0.89984 1.00000
Ba3 Ba 0.60137 0.70625 0.89984 1.00000
Ba4 Ba 0.13003 0.70937 0.45271 1.00000
Ba5 Ba 0.57933 0.70937 0.45271 1.00000
Ba6 Ba 0.50597 0.01195 0.79787 1.00000
Ba7 Ba 0.49403 0.98805 0.20213 1.00000
Ba8 Ba 0.86997 0.29063 0.54729 1.00000
Ba9 Ba 0.42067 0.29063 0.54729 1.00000
Ba10 Ba 0.89512 0.29375 0.10016 1.00000
Ba11 Ba 0.39863 0.29375 0.10016 1.00000
Ba12 Ba 0.13722 0.27444 0.80444 1.00000
H1 H 0.65172 1.00000 1.00000 1.00000
H2 H 0.34828 0.00000 0.00000 1.00000
Pb1 Pb 0.29086 0.58172 0.65722 1.00000
Pb2 Pb 0.29743 0.59487 0.12998 1.00000
Pb3 Pb 0.00000 0.00000 0.50000 1.00000
Pb4 Pb 0.70257 0.40513 0.87002 1.00000
Pb5 Pb 0.70914 0.41828 0.34278 1.00000
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