Mo21S8
Alexandria ALEXAlex-ID: agm005264701 · 空间群: I4/m (#87)
基础信息
组成
能量与稳定性
电子结构
其他信息
A8B21_2_spg87
MoS2 Mo
2023-05-12 15:45:43.493824
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005264701).
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 agm005264701
data_agm005264701
_cell_length_a 11.76617
_cell_length_b 11.76617
_cell_length_c 11.76617
_cell_angle_alpha 91.03689
_cell_angle_beta 91.03689
_cell_angle_gamma 164.53805
_cell_volume 430.32571
_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 0.34731 0.44451 0.79181 1.00000
Mo2 Mo 0.65269 0.55549 0.20819 1.00000
Mo3 Mo 0.55549 0.34731 0.90280 1.00000
Mo4 Mo 0.44451 0.65269 0.09720 1.00000
Mo5 Mo 0.02308 0.28111 0.30420 1.00000
Mo6 Mo 0.97692 0.71889 0.69580 1.00000
Mo7 Mo 0.71889 0.02308 0.74197 1.00000
Mo8 Mo 0.28111 0.97692 0.25803 1.00000
Mo9 Mo 0.19341 0.19701 0.39042 1.00000
Mo10 Mo 0.80659 0.80299 0.60958 1.00000
Mo11 Mo 0.80299 0.19341 0.99640 1.00000
Mo12 Mo 0.19701 0.80659 0.00360 1.00000
Mo13 Mo 0.44699 0.07568 0.52267 1.00000
Mo14 Mo 0.55301 0.92432 0.47733 1.00000
Mo15 Mo 0.92432 0.44699 0.37131 1.00000
Mo16 Mo 0.07568 0.55301 0.62869 1.00000
Mo17 Mo 0.18617 0.38450 0.57066 1.00000
Mo18 Mo 0.81383 0.61550 0.42934 1.00000
Mo19 Mo 0.61550 0.18617 0.80167 1.00000
Mo20 Mo 0.38450 0.81383 0.19833 1.00000
Mo21 Mo 0.00000 0.00000 0.00000 1.00000
S1 S 0.06143 0.13492 0.19636 1.00000
S2 S 0.93857 0.86508 0.80364 1.00000
S3 S 0.86508 0.06143 0.92651 1.00000
S4 S 0.13492 0.93857 0.07349 1.00000
S5 S 0.36600 0.21261 0.57862 1.00000
S6 S 0.63400 0.78739 0.42138 1.00000
S7 S 0.78739 0.36600 0.15339 1.00000
S8 S 0.21261 0.63400 0.84661 1.00000
