Ba4Sr3Pb4
Alexandria ALEXAlex-ID: agm009149554 · 空间群: Immm (#71)
基础信息
组成
能量与稳定性
电子结构
其他信息
A3B4C4_135_spg2
BaSrPb BaPb
2024-03-18 09:08:24.971514
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm009149554).
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 agm009149554
data_agm009149554
_cell_length_a 12.01120
_cell_length_b 12.01120
_cell_length_c 12.01120
_cell_angle_alpha 159.69770
_cell_angle_beta 126.70969
_cell_angle_gamma 57.61296
_cell_volume 480.05735
_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 0.85595 0.66716 0.18879 1.00000
Ba2 Ba 0.52163 0.33284 0.18879 1.00000
Ba3 Ba 0.14405 0.33284 0.81121 1.00000
Ba4 Ba 0.47837 0.66716 0.81121 1.00000
Sr1 Sr 0.90896 0.90896 0.00000 1.00000
Sr2 Sr 0.09104 0.09104 0.00000 1.00000
Sr3 Sr 0.50000 0.00000 0.50000 1.00000
Pb1 Pb 0.22767 0.72767 0.50000 1.00000
Pb2 Pb 0.77233 0.27233 0.50000 1.00000
Pb3 Pb 0.23050 0.50000 0.73050 1.00000
Pb4 Pb 0.76950 0.50000 0.26950 1.00000
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