MoS8
Alexandria ALEXAlex-ID: agm079017407 · 空间群: I4 (#79)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB8_283_spg79
MoS18 MoS2
2025-01-10 10:25:33
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm079017407).
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 agm079017407
data_agm079017407
_cell_length_a 9.16437
_cell_length_b 9.16343
_cell_length_c 10.44626
_cell_angle_alpha 89.99389
_cell_angle_beta 90.00025
_cell_angle_gamma 90.00364
_cell_volume 877.24621
_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 0.00004 0.00039 0.01255 1.00000
Mo2 Mo 0.50004 0.50037 0.01256 1.00000
Mo3 Mo 0.99997 0.49961 0.51248 1.00000
Mo4 Mo 0.49996 0.99963 0.51252 1.00000
S1 S 0.88771 0.73850 0.40486 1.00000
S2 S 0.25994 0.92310 0.59195 1.00000
S3 S 0.11223 0.26075 0.40484 1.00000
S4 S 0.74000 0.07606 0.59196 1.00000
S5 S 0.88769 0.23947 0.90524 1.00000
S6 S 0.74016 0.57692 0.09170 1.00000
S7 S 0.25991 0.42389 0.09173 1.00000
S8 S 0.11234 0.76137 0.90522 1.00000
S9 S 0.38770 0.73944 0.90521 1.00000
S10 S 0.61236 0.26133 0.90520 1.00000
S11 S 0.24008 0.07692 0.09171 1.00000
S12 S 0.75999 0.92389 0.09173 1.00000
S13 S 0.38770 0.23851 0.40487 1.00000
S14 S 0.75996 0.42312 0.59193 1.00000
S15 S 0.61226 0.76074 0.40485 1.00000
S16 S 0.23997 0.57604 0.59197 1.00000
S17 S 0.92347 0.73977 0.59143 1.00000
S18 S 0.26086 0.88724 0.40538 1.00000
S19 S 0.07649 0.25941 0.59142 1.00000
S20 S 0.73910 0.11190 0.40539 1.00000
S21 S 0.73898 0.61274 0.90513 1.00000
S22 S 0.92352 0.24046 0.09181 1.00000
S23 S 0.07649 0.76028 0.09178 1.00000
S24 S 0.26107 0.38815 0.90515 1.00000
S25 S 0.76108 0.88818 0.90514 1.00000
S26 S 0.23898 0.11271 0.90513 1.00000
S27 S 0.57650 0.26031 0.09177 1.00000
S28 S 0.42354 0.74044 0.09178 1.00000
S29 S 0.42349 0.23979 0.59144 1.00000
S30 S 0.76088 0.38723 0.40537 1.00000
S31 S 0.57645 0.75942 0.59142 1.00000
S32 S 0.23909 0.61193 0.40540 1.00000
