MoPS3
Alexandria ALEXAlex-ID: agm005776919 · 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
ABC3_8679_spg62
P4S3 P4S7 MoS2
2023-07-05 12:58:59.609229
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005776919).
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 agm005776919
data_agm005776919
_cell_length_a 3.09973
_cell_length_b 12.90170
_cell_length_c 10.55523
_cell_angle_alpha 89.99999
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 422.12251
_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
Mo1 Mo 0.75000 0.37939 0.59308 1.00000
Mo2 Mo 0.25000 0.87939 0.90692 1.00000
Mo3 Mo 0.25000 0.62061 0.40692 1.00000
Mo4 Mo 0.75000 0.12061 0.09308 1.00000
P1 P 0.25000 0.22140 0.63676 1.00000
P2 P 0.75000 0.72140 0.86324 1.00000
P3 P 0.75000 0.77860 0.36324 1.00000
P4 P 0.25000 0.27860 0.13676 1.00000
S1 S 0.25000 0.42187 0.42136 1.00000
S2 S 0.75000 0.92187 0.07864 1.00000
S3 S 0.75000 0.57813 0.57864 1.00000
S4 S 0.25000 0.07813 0.92136 1.00000
S5 S 0.75000 0.20081 0.48772 1.00000
S6 S 0.25000 0.70081 0.01228 1.00000
S7 S 0.25000 0.79919 0.51228 1.00000
S8 S 0.75000 0.29919 0.98772 1.00000
S9 S 0.25000 0.43827 0.75117 1.00000
S10 S 0.75000 0.93827 0.74883 1.00000
S11 S 0.75000 0.56173 0.24883 1.00000
S12 S 0.25000 0.06173 0.25117 1.00000
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