K3Nb2Cu3S8
Alexandria ALEXAlex-ID: agm005229246 · 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
A2B3C3D8_2_spg15
K3Nb2Cu3S8
2023-04-20 07:39:32.252909
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005229246).
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 agm005229246
data_agm005229246
_cell_length_a 12.35614
_cell_length_b 12.35614
_cell_length_c 14.43299
_cell_angle_alpha 62.28962
_cell_angle_beta 62.28962
_cell_angle_gamma 26.10759
_cell_volume 852.08355
_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 0.24881 0.35043 0.60121 1.00000
K2 K 0.64957 0.75119 0.89879 1.00000
K3 K 0.75119 0.64957 0.39879 1.00000
K4 K 0.00000 0.00000 0.50000 1.00000
K5 K 0.00000 0.00000 0.00000 1.00000
K6 K 0.35043 0.24881 0.10121 1.00000
Nb1 Nb 0.83081 0.41429 0.72508 1.00000
Nb2 Nb 0.41429 0.83081 0.22508 1.00000
Nb3 Nb 0.58571 0.16919 0.77492 1.00000
Nb4 Nb 0.16919 0.58571 0.27492 1.00000
Cu1 Cu 0.32710 0.90990 0.72500 1.00000
Cu2 Cu 0.67290 0.09010 0.27500 1.00000
Cu3 Cu 0.90990 0.32710 0.22500 1.00000
Cu4 Cu 0.28740 0.71260 0.25000 1.00000
Cu5 Cu 0.09010 0.67290 0.77500 1.00000
Cu6 Cu 0.71260 0.28740 0.75000 1.00000
S1 S 0.19195 0.11436 0.31921 1.00000
S2 S 0.33980 0.25403 0.38297 1.00000
S3 S 0.51057 0.56642 0.84004 1.00000
S4 S 0.11436 0.19195 0.81921 1.00000
S5 S 0.88564 0.80805 0.18079 1.00000
S6 S 0.14223 0.03143 0.13206 1.00000
S7 S 0.56642 0.51057 0.34004 1.00000
S8 S 0.43358 0.48943 0.65996 1.00000
S9 S 0.03143 0.14223 0.63206 1.00000
S10 S 0.25403 0.33980 0.88297 1.00000
S11 S 0.48943 0.43358 0.15996 1.00000
S12 S 0.66020 0.74597 0.61703 1.00000
S13 S 0.80805 0.88564 0.68079 1.00000
S14 S 0.74597 0.66020 0.11703 1.00000
S15 S 0.96857 0.85777 0.36794 1.00000
S16 S 0.85777 0.96857 0.86794 1.00000
