Ac4Tl2Pb
Alexandria ALEXAlex-ID: agm006016980 · 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
AB2C4_118_spg166
Ac5Tl4 Ac4Pb3 Ac5Tl3
2023-10-16 10:15:22
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006016980).
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 agm006016980
data_agm006016980
_cell_length_a 5.79442
_cell_length_b 5.79442
_cell_length_c 9.99877
_cell_angle_alpha 73.15662
_cell_angle_beta 73.15662
_cell_angle_gamma 60.00000
_cell_volume 273.97867
_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
Ac1 Ac 0.87415 0.87415 0.37756 1.00000
Ac2 Ac 0.12585 0.12585 0.62244 1.00000
Ac3 Ac 0.62173 0.62173 0.13481 1.00000
Ac4 Ac 0.37827 0.37827 0.86519 1.00000
Tl1 Tl 0.75404 0.75404 0.73787 1.00000
Tl2 Tl 0.24596 0.24596 0.26213 1.00000
Pb1 Pb 0.00000 0.00000 0.00000 1.00000
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