K2NbGaS5
Alexandria ALEXAlex-ID: agm005158748 · 空间群: Cmc2_1 (#36)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D5_210_spg36
K3Nb2S11 Nb25S48 K3NbS4 KGaS2
2023-01-19 13:53:20.019093
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005158748).
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 agm005158748
data_agm005158748
_cell_length_a 3.63127
_cell_length_b 9.34238
_cell_length_c 14.09838
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 101.20640
_cell_volume 469.16444
_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 0.86807 0.73613 0.80326 1.00000
K2 K 0.09935 0.19870 0.67089 1.00000
K3 K 0.13193 0.26387 0.30326 1.00000
K4 K 0.90065 0.80130 0.17089 1.00000
Nb1 Nb 0.77438 0.54877 0.52584 1.00000
Nb2 Nb 0.22562 0.45123 0.02584 1.00000
Ga1 Ga 0.56756 0.13511 0.93705 1.00000
Ga2 Ga 0.43244 0.86489 0.43705 1.00000
S1 S 0.34572 0.69145 0.99631 1.00000
S2 S 0.69673 0.39346 0.90330 1.00000
S3 S 0.50700 0.01400 0.80300 1.00000
S4 S 0.28116 0.56233 0.64526 1.00000
S5 S 0.93180 0.86360 0.53905 1.00000
S6 S 0.65428 0.30855 0.49631 1.00000
S7 S 0.30327 0.60654 0.40330 1.00000
S8 S 0.49300 0.98600 0.30300 1.00000
S9 S 0.71884 0.43767 0.14526 1.00000
S10 S 0.06820 0.13640 0.03905 1.00000
获取直接链接