K2Tl8In3
Alexandria ALEXAlex-ID: agm005648006 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B3C8_171_spg12
Tl6In K6Tl17 KIn4
2023-06-15 21:26:09.475316
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005648006).
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 agm005648006
data_agm005648006
_cell_length_a 6.96925
_cell_length_b 7.02704
_cell_length_c 9.55738
_cell_angle_alpha 111.56915
_cell_angle_beta 101.16198
_cell_angle_gamma 90.00000
_cell_volume 425.74486
_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
K1 K 0.68968 0.81511 0.63021 1.00000
K2 K 0.31032 0.18489 0.36979 1.00000
Tl1 Tl 0.64000 0.43905 0.87809 1.00000
Tl2 Tl 0.36000 0.56095 0.12191 1.00000
Tl3 Tl 0.14700 0.70367 0.40733 1.00000
Tl4 Tl 0.85300 0.29633 0.59267 1.00000
Tl5 Tl 0.76251 0.38296 0.26670 1.00000
Tl6 Tl 0.76251 0.88374 0.26670 1.00000
Tl7 Tl 0.23749 0.11626 0.73330 1.00000
Tl8 Tl 0.23749 0.61704 0.73330 1.00000
In1 In 0.50000 0.00000 0.00000 1.00000
In2 In 1.00000 0.77886 1.00000 1.00000
In3 In 0.00000 0.22114 0.00000 1.00000
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