KCu3Sb2
Alexandria ALEXAlex-ID: agm039729328 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3_2236_spg12
KSb2 Cu
2025-04-14 04:21:19
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm039729328).
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 agm039729328
data_agm039729328
_cell_length_a 8.90039
_cell_length_b 8.90039
_cell_length_c 10.41727
_cell_angle_alpha 76.98846
_cell_angle_beta 103.01154
_cell_angle_gamma 151.68339
_cell_volume 380.74116
_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 0.83987 0.16013 0.78738 1.00000
K2 K 0.16013 0.83987 0.21262 1.00000
K3 K 0.00000 0.00000 0.50000 1.00000
Cu1 Cu 0.94940 0.05060 0.13570 1.00000
Cu2 Cu 0.05060 0.94940 0.86430 1.00000
Cu3 Cu 0.80436 0.19564 0.15493 1.00000
Cu4 Cu 0.19564 0.80436 0.84507 1.00000
Cu5 Cu 0.36568 0.63432 0.29981 1.00000
Cu6 Cu 0.63432 0.36568 0.70019 1.00000
Cu7 Cu 0.50000 0.50000 0.00000 1.00000
Cu8 Cu 0.65260 0.34740 0.46023 1.00000
Cu9 Cu 0.34740 0.65260 0.53977 1.00000
Sb1 Sb 0.79849 0.20151 0.40344 1.00000
Sb2 Sb 0.20151 0.79849 0.59656 1.00000
Sb3 Sb 0.51749 0.48251 0.25949 1.00000
Sb4 Sb 0.48251 0.51749 0.74051 1.00000
Sb5 Sb 0.65827 0.34173 0.96182 1.00000
Sb6 Sb 0.34173 0.65827 0.03818 1.00000
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