K15InSi8As
Alexandria ALEXAlex-ID: agm009041963 · 空间群: Cmcm (#63)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC8D15_0_spg63
K6InAs3 K8In11 K KSi
2024-06-27 15:47:43.862730
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm009041963).
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 agm009041963
data_agm009041963
_cell_length_a 12.29008
_cell_length_b 12.29008
_cell_length_c 12.48582
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 108.12556
_cell_volume 1792.34678
_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 0.27323 0.55099 0.11447 1.00000
K2 K 0.05819 0.23391 0.25000 1.00000
K3 K 0.23391 0.05819 0.25000 1.00000
K4 K 0.72677 0.44901 0.61447 1.00000
K5 K 0.99269 0.77913 0.25000 1.00000
K6 K 0.73853 0.73853 0.00951 1.00000
K7 K 0.44901 0.72677 0.61447 1.00000
K8 K 0.94431 0.33296 0.00695 1.00000
K9 K 0.26147 0.26147 0.50951 1.00000
K10 K 0.33296 0.94431 0.00695 1.00000
K11 K 0.05569 0.66704 0.50695 1.00000
K12 K 0.00731 0.22087 0.75000 1.00000
K13 K 0.73853 0.73853 0.49049 1.00000
K14 K 0.22087 0.00731 0.75000 1.00000
K15 K 0.42406 0.42406 0.75000 1.00000
K16 K 0.66704 0.05569 0.99305 1.00000
K17 K 0.66704 0.05569 0.50695 1.00000
K18 K 0.05569 0.66704 0.99305 1.00000
K19 K 0.77913 0.99269 0.25000 1.00000
K20 K 0.55099 0.27323 0.11447 1.00000
K21 K 0.44901 0.72677 0.88553 1.00000
K22 K 0.55099 0.27323 0.38553 1.00000
K23 K 0.94181 0.76609 0.75000 1.00000
K24 K 0.33296 0.94431 0.49305 1.00000
K25 K 0.72677 0.44901 0.88553 1.00000
K26 K 0.26147 0.26147 0.99049 1.00000
K27 K 0.76609 0.94181 0.75000 1.00000
K28 K 0.94431 0.33296 0.49305 1.00000
K29 K 0.27323 0.55099 0.38553 1.00000
K30 K 0.57594 0.57594 0.25000 1.00000
In1 In 0.00000 0.00000 0.00000 1.00000
In2 In 0.00000 0.00000 0.50000 1.00000
Si1 Si 0.98563 0.49160 0.25000 1.00000
Si2 Si 0.67138 0.18894 0.75000 1.00000
Si3 Si 0.18894 0.67138 0.75000 1.00000
Si4 Si 0.50473 0.81716 0.15319 1.00000
Si5 Si 0.18284 0.49527 0.84681 1.00000
Si6 Si 0.49527 0.18284 0.84681 1.00000
Si7 Si 0.01437 0.50840 0.75000 1.00000
Si8 Si 0.49527 0.18284 0.65319 1.00000
Si9 Si 0.50840 0.01437 0.75000 1.00000
Si10 Si 0.81716 0.50473 0.15319 1.00000
Si11 Si 0.18284 0.49527 0.65319 1.00000
Si12 Si 0.50473 0.81716 0.34681 1.00000
Si13 Si 0.81106 0.32862 0.25000 1.00000
Si14 Si 0.49160 0.98563 0.25000 1.00000
Si15 Si 0.81716 0.50473 0.34681 1.00000
Si16 Si 0.32862 0.81106 0.25000 1.00000
As1 As 0.34611 0.34611 0.25000 1.00000
As2 As 0.65389 0.65389 0.75000 1.00000
