KBiH4
Alexandria ALEXAlex-ID: agm005924469 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC4_2357_spg1
KH9 KH7 KBi2
2023-07-10 02:32:45.939480
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005924469).
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 agm005924469
data_agm005924469
_cell_length_a 17.60422
_cell_length_b 3.48127
_cell_length_c 7.10820
_cell_angle_alpha 89.89511
_cell_angle_beta 141.06908
_cell_angle_gamma 113.43524
_cell_volume 212.44049
_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 0.89210 0.36451 0.04558 1.00000
K2 K 0.10885 0.79915 0.90277 1.00000
Bi1 Bi 0.33226 0.74280 0.79053 1.00000
Bi2 Bi 0.74922 0.57926 0.34460 1.00000
H1 H 0.15073 0.38011 0.28722 1.00000
H2 H 0.18096 0.43931 0.69615 1.00000
H3 H 0.36281 0.81421 0.30817 1.00000
H4 H 0.57105 0.73790 0.53570 1.00000
H5 H 0.68608 0.45212 0.48419 1.00000
H6 H 0.41983 0.92815 0.50019 1.00000
H7 H 0.60294 0.79580 0.69633 1.00000
H8 H 0.94299 0.96667 0.40859 1.00000
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