Ba5Sr2Tl5
Alexandria ALEXAlex-ID: agm005656408 · 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
A2B5C5_60_spg166
BaSrTl2 Sr2Tl Ba2Tl
2023-06-19 07:49:28.355549
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005656408).
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 agm005656408
data_agm005656408
_cell_length_a 6.02352
_cell_length_b 6.02352
_cell_length_c 16.37851
_cell_angle_alpha 79.29000
_cell_angle_beta 79.28999
_cell_angle_gamma 59.99749
_cell_volume 502.64196
_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 0.50000 0.50000 0.50000 1.00000
Ba2 Ba 0.31164 0.31164 0.06476 1.00000
Ba3 Ba 0.21935 0.21935 0.34225 1.00000
Ba4 Ba 0.78065 0.78065 0.65775 1.00000
Ba5 Ba 0.68836 0.68836 0.93524 1.00000
Sr1 Sr 0.07014 0.07014 0.78874 1.00000
Sr2 Sr 0.92986 0.92986 0.21126 1.00000
Tl1 Tl 0.85558 0.85558 0.43370 1.00000
Tl2 Tl 0.39430 0.39430 0.81521 1.00000
Tl3 Tl 0.60570 0.60570 0.18479 1.00000
Tl4 Tl 0.14442 0.14442 0.56630 1.00000
Tl5 Tl 0.00000 0.00000 0.00000 1.00000
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