Np(MnS3)2
Alexandria ALEXAlex-ID: agm005757380 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C6_1810_spg12
NpS2 MnS2
2023-07-09 17:00:54.434759
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005757380).
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 agm005757380
data_agm005757380
_cell_length_a 3.54033
_cell_length_b 7.71827
_cell_length_c 8.18720
_cell_angle_alpha 108.82437
_cell_angle_beta 102.48659
_cell_angle_gamma 90.00000
_cell_volume 206.15230
_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
Np1 Np 0.50000 0.00000 0.00000 1.00000
Mn1 Mn 0.83025 0.65803 0.66050 1.00000
Mn2 Mn 0.16975 0.34197 0.33950 1.00000
S1 S 0.32680 0.86500 0.65360 1.00000
S2 S 0.01358 0.26151 0.02716 1.00000
S3 S 0.67636 0.55175 0.35272 1.00000
S4 S 0.98642 0.73849 0.97284 1.00000
S5 S 0.67320 0.13500 0.34640 1.00000
S6 S 0.32364 0.44825 0.64728 1.00000
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