Sr6Tl2In
Alexandria ALEXAlex-ID: agm005704573 · 空间群: Immm (#71)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C6_1783_spg71
Sr6Tl5In Sr28In11 Sr2Tl
2023-07-09 15:34:25.958829
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005704573).
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 agm005704573
data_agm005704573
_cell_length_a 9.89290
_cell_length_b 9.89290
_cell_length_c 9.89290
_cell_angle_alpha 105.72017
_cell_angle_beta 110.69755
_cell_angle_gamma 112.06299
_cell_volume 742.84094
_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 0.55352 0.72791 0.82562 1.00000
Sr2 Sr 0.44648 0.27209 0.17438 1.00000
Sr3 Sr 0.09771 0.27209 0.82562 1.00000
Sr4 Sr 0.90229 0.72791 0.17438 1.00000
Sr5 Sr 0.81071 0.74895 0.55966 1.00000
Sr6 Sr 0.18929 0.25105 0.44034 1.00000
Sr7 Sr 0.18929 0.74895 0.93824 1.00000
Sr8 Sr 0.81071 0.25105 0.06176 1.00000
Sr9 Sr 0.70544 0.36751 0.66207 1.00000
Sr10 Sr 0.29456 0.63249 0.33793 1.00000
Sr11 Sr 0.29456 0.95663 0.66207 1.00000
Sr12 Sr 0.70544 0.04337 0.33793 1.00000
Tl1 Tl 0.50000 0.36908 0.86908 1.00000
Tl2 Tl 0.50000 0.63092 0.13092 1.00000
Tl3 Tl 0.66654 0.00000 0.66654 1.00000
Tl4 Tl 0.33346 1.00000 0.33346 1.00000
In1 In 0.00000 0.50000 0.50000 1.00000
In2 In 0.00000 0.00000 0.00000 1.00000
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