BaTlPb4
Alexandria ALEXAlex-ID: agm003754367 · 空间群: Pmmm (#47)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC4_1116_spg123
TlPb BaPb3
2022-05-04 14:22:11.211244
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003754367).
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 agm003754367
data_agm003754367
_cell_length_a 6.13613
_cell_length_b 6.13642
_cell_length_c 12.22503
_cell_angle_alpha 108.75764
_cell_angle_beta 108.75740
_cell_angle_gamma 74.35206
_cell_volume 405.55773
_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 0.74992 0.74999 0.00001 1.00000
Ba2 Ba 0.25008 0.25001 0.99999 1.00000
Tl1 Tl 0.50000 0.00000 0.50000 1.00000
Tl2 Tl 0.00000 0.50000 0.50000 1.00000
Pb1 Pb 0.65296 0.15254 0.80449 1.00000
Pb2 Pb 0.84722 0.34760 0.19550 1.00000
Pb3 Pb 0.34704 0.84746 0.19551 1.00000
Pb4 Pb 0.15278 0.65240 0.80450 1.00000
Pb5 Pb 0.08074 0.07996 0.65959 1.00000
Pb6 Pb 0.41946 0.41990 0.34040 1.00000
Pb7 Pb 0.91926 0.92004 0.34041 1.00000
Pb8 Pb 0.58054 0.58010 0.65960 1.00000
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