Ba2Hg5Pb4
Alexandria ALEXAlex-ID: agm003365147 · 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
A2B4C5_149_spg12
Ba2Hg6Pb BaHg2Pb Pb
2022-02-04 23:51:48.733427
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003365147).
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 agm003365147
data_agm003365147
_cell_length_a 7.12217
_cell_length_b 8.69290
_cell_length_c 7.27612
_cell_angle_alpha 78.99597
_cell_angle_beta 60.69749
_cell_angle_gamma 65.81688
_cell_volume 358.33944
_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 0.29391 0.77461 0.63756 1.00000
Ba2 Ba 0.70609 0.22539 0.36244 1.00000
Hg1 Hg 0.21213 0.16342 0.82992 1.00000
Hg2 Hg 0.78787 0.83658 0.17008 1.00000
Hg3 Hg 0.00000 0.50000 0.50000 1.00000
Hg4 Hg 0.79453 0.16342 0.82992 1.00000
Hg5 Hg 0.20547 0.83658 0.17008 1.00000
Pb1 Pb 0.27998 0.13479 0.30524 1.00000
Pb2 Pb 0.72002 0.86521 0.69476 1.00000
Pb3 Pb 0.70403 0.57277 0.01916 1.00000
Pb4 Pb 0.29597 0.42723 0.98084 1.00000
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