KCaBiS3
Alexandria ALEXAlex-ID: agm063663357 · 空间群: P2_1/m (#11)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABCD3_47_spg11
KBiS2 CaS
2024-12-06 08:00:11
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm063663357).
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
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# CIF generated by HEAS from Alexandria entry agm063663357
data_agm063663357
_cell_length_a 7.17899
_cell_length_b 4.11847
_cell_length_c 10.75657
_cell_angle_alpha 90.00000
_cell_angle_beta 90.02279
_cell_angle_gamma 90.00000
_cell_volume 318.03338
_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 0.24781 0.75000 0.50125 1.00000
K2 K 0.75219 0.25000 0.49875 1.00000
Ca1 Ca 0.91765 0.75000 0.84241 1.00000
Ca2 Ca 0.08235 0.25000 0.15759 1.00000
Bi1 Bi 0.59616 0.75000 0.16672 1.00000
Bi2 Bi 0.40384 0.25000 0.83328 1.00000
S1 S 0.42227 0.25000 0.29858 1.00000
S2 S 0.57773 0.75000 0.70142 1.00000
S3 S 0.91254 0.75000 0.29838 1.00000
S4 S 0.08746 0.25000 0.70162 1.00000
S5 S 0.75727 0.25000 0.00076 1.00000
S6 S 0.24273 0.75000 0.99924 1.00000
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