Ba3TlHg4
Alexandria ALEXAlex-ID: agm005963341 · 空间群: R-3m (#166)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3C4_88_spg166
BaTlHg Ba6TlHg5 BaHg2
2023-09-14 14:06:59.173522
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005963341).
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}
}
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# CIF generated by HEAS from Alexandria entry agm005963341
data_agm005963341
_cell_length_a 5.78813
_cell_length_b 5.78813
_cell_length_c 10.15431
_cell_angle_alpha 73.44064
_cell_angle_beta 73.44063
_cell_angle_gamma 60.00000
_cell_volume 278.20547
_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
Tl1 Tl 0.00000 0.00000 0.00000 1.00000
Ba1 Ba 0.25835 0.25835 0.22495 1.00000
Ba2 Ba 0.74165 0.74165 0.77505 1.00000
Ba3 Ba 0.50000 0.50000 0.50000 1.00000
Hg1 Hg 0.87300 0.87300 0.38099 1.00000
Hg2 Hg 0.37811 0.37811 0.86567 1.00000
Hg3 Hg 0.12700 0.12700 0.61901 1.00000
Hg4 Hg 0.62189 0.62189 0.13433 1.00000
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