K2Se2N
Alexandria ALEXAlex-ID: agm005508111 · 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
AB2C2_2182_spg15
KSeN KSe
2023-03-20 12:47:04.105571
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005508111).
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 agm005508111
data_agm005508111
_cell_length_a 7.31297
_cell_length_b 7.31297
_cell_length_c 6.92810
_cell_angle_alpha 80.21994
_cell_angle_beta 80.21994
_cell_angle_gamma 54.85987
_cell_volume 297.38412
_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 0.83554 0.40747 0.83984 1.00000
K2 K 0.59253 0.16446 0.66016 1.00000
K3 K 0.16446 0.59253 0.16016 1.00000
K4 K 0.40747 0.83554 0.33984 1.00000
Se1 Se 0.66777 0.11341 0.17055 1.00000
Se2 Se 0.88659 0.33223 0.32945 1.00000
Se3 Se 0.33223 0.88659 0.82945 1.00000
Se4 Se 0.11341 0.66777 0.67055 1.00000
N1 N 0.36850 0.63150 0.75000 1.00000
N2 N 0.63150 0.36850 0.25000 1.00000
