K2MoS4
Alexandria ALEXAlex-ID: agm003237471 · 空间群: Pnma (#62)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C4_9_spg62
K2MoS4
2021-12-14 22:15:17.859579
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003237471).
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 agm003237471
data_agm003237471
_cell_length_a 6.95002
_cell_length_b 9.59803
_cell_length_c 12.40808
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 827.69919
_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 0.75000 0.04540 0.83697 1.00000
K2 K 0.25000 0.95460 0.16303 1.00000
K3 K 0.75000 0.54540 0.66303 1.00000
K4 K 0.25000 0.45460 0.33697 1.00000
K5 K 0.25000 0.15436 0.61059 1.00000
K6 K 0.75000 0.84564 0.38941 1.00000
K7 K 0.25000 0.65436 0.88941 1.00000
K8 K 0.75000 0.34564 0.11059 1.00000
Mo1 Mo 0.75000 0.75434 0.06653 1.00000
Mo2 Mo 0.25000 0.24566 0.93347 1.00000
Mo3 Mo 0.75000 0.25434 0.43347 1.00000
Mo4 Mo 0.25000 0.74566 0.56653 1.00000
S1 S 0.25000 0.77753 0.39052 1.00000
S2 S 0.75000 0.22247 0.60948 1.00000
S3 S 0.25000 0.27753 0.10948 1.00000
S4 S 0.75000 0.72247 0.89052 1.00000
S5 S 0.49514 0.15329 0.36418 1.00000
S6 S 0.99514 0.84671 0.63582 1.00000
S7 S 0.00486 0.65329 0.13582 1.00000
S8 S 0.50486 0.34671 0.86418 1.00000
S9 S 0.50486 0.84671 0.63582 1.00000
S10 S 0.00486 0.15329 0.36418 1.00000
S11 S 0.99514 0.34671 0.86418 1.00000
S12 S 0.49514 0.65329 0.13582 1.00000
S13 S 0.75000 0.97868 0.10791 1.00000
S14 S 0.25000 0.02132 0.89209 1.00000
S15 S 0.75000 0.47868 0.39209 1.00000
S16 S 0.25000 0.52132 0.60791 1.00000
