Sr6Tl5Sb
Alexandria ALEXAlex-ID: agm006111102 · 空间群: Cmmm (#65)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB5C6_47_spg65
SrTl2 Sr16Sb11 SrTl
2023-09-09 02:54:08.200812
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006111102).
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 agm006111102
data_agm006111102
_cell_length_a 5.82090
_cell_length_b 7.97492
_cell_length_c 9.34059
_cell_angle_alpha 89.99994
_cell_angle_beta 71.84480
_cell_angle_gamma 89.99982
_cell_volume 412.01460
_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
Sr1 Sr 0.83769 0.75047 0.32460 1.00000
Sr2 Sr 0.83771 0.24953 0.32460 1.00000
Sr3 Sr 0.49998 0.24086 1.00000 1.00000
Sr4 Sr 0.50002 0.75914 0.00000 1.00000
Sr5 Sr 0.16229 0.75047 0.67540 1.00000
Sr6 Sr 0.16231 0.24953 0.67540 1.00000
Tl1 Tl 0.66778 0.50000 0.66444 1.00000
Tl2 Tl 0.31902 0.00000 0.36195 1.00000
Tl3 Tl 0.00000 0.50000 0.00000 1.00000
Tl4 Tl 0.68098 1.00000 0.63805 1.00000
Tl5 Tl 0.33222 0.50000 0.33556 1.00000
Sb1 Sb 0.00000 0.00000 0.00000 1.00000
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