Ba3Ca7Hg4
Alexandria ALEXAlex-ID: agm005705778 · 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
A3B4C7_8_spg12
Ba2Hg Ca2Hg Ba
2023-06-29 16:31:05.439740
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005705778).
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 agm005705778
data_agm005705778
_cell_length_a 5.36257
_cell_length_b 9.99446
_cell_length_c 11.06453
_cell_angle_alpha 70.60666
_cell_angle_beta 75.97581
_cell_angle_gamma 74.43823
_cell_volume 531.14350
_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 0.31173 0.17264 0.20389 1.00000
Ba2 Ba 0.68827 0.82736 0.79611 1.00000
Ba3 Ba 0.00000 0.50000 0.50000 1.00000
Ca1 Ca 0.31344 0.84639 0.52673 1.00000
Ca2 Ca 0.48855 0.24034 0.78257 1.00000
Ca3 Ca 0.83001 0.41554 0.92444 1.00000
Ca4 Ca 0.68656 0.15361 0.47327 1.00000
Ca5 Ca 0.16999 0.58446 0.07556 1.00000
Ca6 Ca 0.00000 0.00000 0.00000 1.00000
Ca7 Ca 0.51145 0.75966 0.21743 1.00000
Hg1 Hg 0.67400 0.42879 0.22322 1.00000
Hg2 Hg 0.32600 0.57121 0.77678 1.00000
Hg3 Hg 0.89033 0.89356 0.32578 1.00000
Hg4 Hg 0.10967 0.10644 0.67422 1.00000
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