K2InSnI5
Alexandria ALEXAlex-ID: agm005155658 · 空间群: Cmc2_1 (#36)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D5_210_spg36
InI K6SnI8 SnI2
2023-01-08 10:19:04.399766
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005155658).
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}
}
晶体结构 3D 渲染
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm005155658
data_agm005155658
_cell_length_a 4.78197
_cell_length_b 10.75308
_cell_length_c 16.77764
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 102.84732
_cell_volume 841.12492
_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 0.87721 0.75441 0.80353 1.00000
K2 K 0.06918 0.13836 0.63900 1.00000
K3 K 0.12279 0.24559 0.30353 1.00000
K4 K 0.93082 0.86164 0.13900 1.00000
In1 In 0.56362 0.12724 0.94610 1.00000
In2 In 0.43638 0.87276 0.44610 1.00000
Sn1 Sn 0.75274 0.50548 0.53632 1.00000
Sn2 Sn 0.24726 0.49452 0.03632 1.00000
I1 I 0.39572 0.79144 0.98563 1.00000
I2 I 0.72499 0.44998 0.90651 1.00000
I3 I 0.49830 0.99661 0.76066 1.00000
I4 I 0.23693 0.47386 0.66566 1.00000
I5 I 0.90002 0.80003 0.58055 1.00000
I6 I 0.60428 0.20856 0.48563 1.00000
I7 I 0.27501 0.55002 0.40651 1.00000
I8 I 0.50170 0.00339 0.26066 1.00000
I9 I 0.76307 0.52614 0.16566 1.00000
I10 I 0.09998 0.19997 0.08055 1.00000
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