MoS2N2Cl5
Alexandria ALEXAlex-ID: agm005249272 · 空间群: P-1 (#2)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C2D5_24_spg2
MoS2Cl3 SCl MoCl6 N2Cl
2023-05-08 08:34:52.229492
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005249272).
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
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# CIF generated by HEAS from Alexandria entry agm005249272
data_agm005249272
_cell_length_a 7.62367
_cell_length_b 7.68075
_cell_length_c 10.32395
_cell_angle_alpha 76.18980
_cell_angle_beta 78.39699
_cell_angle_gamma 83.70328
_cell_volume 573.84197
_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 0.16939 0.16626 0.23440 1.00000
Mo2 Mo 0.83061 0.83374 0.76560 1.00000
S1 S 0.95343 0.59176 0.08295 1.00000
S2 S 0.04657 0.40824 0.91705 1.00000
S3 S 0.35287 0.82591 0.44517 1.00000
S4 S 0.64713 0.17409 0.55483 1.00000
N1 N 0.73562 0.01330 0.64969 1.00000
N2 N 0.05350 0.38993 0.07870 1.00000
N3 N 0.26438 0.98670 0.35031 1.00000
N4 N 0.94650 0.61007 0.92130 1.00000
Cl1 Cl 0.94628 0.62469 0.63527 1.00000
Cl2 Cl 0.45486 0.64753 0.32330 1.00000
Cl3 Cl 0.23012 0.04734 0.04106 1.00000
Cl4 Cl 0.56183 0.68505 0.83899 1.00000
Cl5 Cl 0.76988 0.95266 0.95894 1.00000
Cl6 Cl 0.05372 0.37531 0.36473 1.00000
Cl7 Cl 0.11904 0.95259 0.71095 1.00000
Cl8 Cl 0.54514 0.35247 0.67670 1.00000
Cl9 Cl 0.88096 0.04741 0.28905 1.00000
Cl10 Cl 0.43817 0.31495 0.16101 1.00000
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