BaLaHg17
Alexandria ALEXAlex-ID: agm005772142 · 空间群: R3m (#160)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC17_3_spg160
BaHg4 LaHg3 Hg
2023-07-11 16:28:24.349421
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005772142).
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 agm005772142
data_agm005772142
_cell_length_a 8.27536
_cell_length_b 8.27536
_cell_length_c 8.27536
_cell_angle_alpha 75.84667
_cell_angle_beta 75.84667
_cell_angle_gamma 75.84667
_cell_volume 522.44195
_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 0.64535 0.64535 0.64535 1.00000
La1 La 0.32099 0.32099 0.32099 1.00000
Hg1 Hg 0.30235 0.00396 0.69633 1.00000
Hg2 Hg 0.69633 0.30235 0.00396 1.00000
Hg3 Hg 0.00396 0.69633 0.30235 1.00000
Hg4 Hg 0.30235 0.69633 0.00396 1.00000
Hg5 Hg 0.00396 0.30235 0.69633 1.00000
Hg6 Hg 0.69633 0.00396 0.30235 1.00000
Hg7 Hg 0.34775 0.90139 0.34775 1.00000
Hg8 Hg 0.34775 0.34775 0.90139 1.00000
Hg9 Hg 0.90139 0.34775 0.34775 1.00000
Hg10 Hg 0.59128 0.22684 0.59128 1.00000
Hg11 Hg 0.59128 0.59128 0.22684 1.00000
Hg12 Hg 0.22684 0.59128 0.59128 1.00000
Hg13 Hg 0.94160 0.57538 0.94160 1.00000
Hg14 Hg 0.94160 0.94160 0.57538 1.00000
Hg15 Hg 0.57538 0.94160 0.94160 1.00000
Hg16 Hg 0.94536 0.94536 0.94536 1.00000
Hg17 Hg 0.11812 0.11812 0.11812 1.00000
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