K3(InBi2)2
Alexandria ALEXAlex-ID: agm003340293 · 空间群: C2/c (#15)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B3C4_343_spg15
KInBi KBi2
2022-01-29 17:28:37.162885
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003340293).
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 agm003340293
data_agm003340293
_cell_length_a 8.84179
_cell_length_b 9.45046
_cell_length_c 9.45046
_cell_angle_alpha 84.14791
_cell_angle_beta 77.14020
_cell_angle_gamma 77.14020
_cell_volume 749.41134
_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 0.92932 0.02736 0.26169 1.00000
K2 K 0.57068 0.73831 0.97264 1.00000
K3 K 0.07068 0.97264 0.73831 1.00000
K4 K 0.42932 0.26169 0.02736 1.00000
K5 K 0.25000 0.60345 0.39655 1.00000
K6 K 0.75000 0.39655 0.60345 1.00000
In1 In 0.50775 0.19606 0.42132 1.00000
In2 In 0.99225 0.57868 0.80394 1.00000
In3 In 0.49225 0.80394 0.57868 1.00000
In4 In 0.00775 0.42132 0.19606 1.00000
Bi1 Bi 0.40648 0.95211 0.30084 1.00000
Bi2 Bi 0.09352 0.69916 0.04789 1.00000
Bi3 Bi 0.59352 0.04789 0.69916 1.00000
Bi4 Bi 0.90648 0.30084 0.95211 1.00000
Bi5 Bi 0.15759 0.22735 0.42679 1.00000
Bi6 Bi 0.34241 0.57321 0.77265 1.00000
Bi7 Bi 0.84241 0.77265 0.57321 1.00000
Bi8 Bi 0.65759 0.42679 0.22735 1.00000
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