K2NbHgSe4
Alexandria ALEXAlex-ID: agm004766038 · 空间群: Fddd (#70)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D4_489_spg70
NbSe2 K3NbSe4 Hg HgSe
2023-01-22 03:33:29.721761
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004766038).
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 agm004766038
data_agm004766038
_cell_length_a 6.93290
_cell_length_b 7.59814
_cell_length_c 12.52725
_cell_angle_alpha 82.74745
_cell_angle_beta 73.93588
_cell_angle_gamma 62.85628
_cell_volume 564.29251
_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 0.18496 1.00000 0.63008 1.00000
K2 K 0.81504 0.00000 0.36992 1.00000
K3 K 0.56504 0.50000 0.86992 1.00000
K4 K 0.93496 0.50000 0.13008 1.00000
Nb1 Nb 0.25000 0.50000 0.50000 1.00000
Nb2 Nb 0.50000 0.00000 0.00000 1.00000
Hg1 Hg 0.75000 0.50000 0.50000 1.00000
Hg2 Hg 0.00000 0.00000 0.00000 1.00000
Se1 Se 0.33397 0.79376 0.11392 1.00000
Se2 Se 0.24165 0.20624 0.88608 1.00000
Se3 Se 0.87227 0.79376 0.88608 1.00000
Se4 Se 0.55211 0.20624 0.11392 1.00000
Se5 Se 0.41603 0.70624 0.38608 1.00000
Se6 Se 0.50835 0.29376 0.61392 1.00000
Se7 Se 0.87773 0.70624 0.61392 1.00000
Se8 Se 0.19789 0.29376 0.38608 1.00000
获取直接链接