BaSr2Hg
Alexandria ALEXAlex-ID: agm005653078 · 空间群: I4/mmm (#139)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2_52_spg139
Ba15Sr Sr4Hg3 Sr
2023-07-13 13:55:47.059521
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005653078).
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
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm005653078
data_agm005653078
_cell_length_a 5.88447
_cell_length_b 5.88447
_cell_length_c 11.29940
_cell_angle_alpha 105.09314
_cell_angle_beta 105.09314
_cell_angle_gamma 89.99999
_cell_volume 363.77006
_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 0.15402 0.15402 0.30805 1.00000
Ba2 Ba 0.84598 0.84598 0.69195 1.00000
Sr1 Sr 0.00000 0.50000 0.00000 1.00000
Sr2 Sr 0.50000 0.00000 0.00000 1.00000
Sr3 Sr 0.34124 0.34124 0.68248 1.00000
Sr4 Sr 0.65876 0.65876 0.31752 1.00000
Hg1 Hg 0.25000 0.75000 0.50000 1.00000
Hg2 Hg 0.75000 0.25000 0.50000 1.00000
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