Np3Mn3S8
Alexandria ALEXAlex-ID: agm005697131 · 空间群: R-3m (#166)
基础信息
组成
能量与稳定性
电子结构
其他信息
A3B3C8_4_spg166
Np3S5 MnS
2023-06-29 11:20:18.964396
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005697131).
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}
}
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# CIF generated by HEAS from Alexandria entry agm005697131
data_agm005697131
_cell_length_a 7.55208
_cell_length_b 7.55208
_cell_length_c 7.55208
_cell_angle_alpha 62.87379
_cell_angle_beta 62.87379
_cell_angle_gamma 62.87379
_cell_volume 324.01828
_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
Np2 Np 0.00000 0.50000 0.00000 1.00000
Np3 Np 0.00000 0.00000 0.50000 1.00000
Mn1 Mn 0.38275 0.38275 0.38275 1.00000
Mn2 Mn 0.61725 0.61725 0.61725 1.00000
Mn3 Mn 0.00000 0.00000 0.00000 1.00000
S1 S 0.75133 0.75133 0.75133 1.00000
S2 S 0.23729 0.75808 0.75808 1.00000
S3 S 0.75808 0.23729 0.75808 1.00000
S4 S 0.75808 0.75808 0.23729 1.00000
S5 S 0.24867 0.24867 0.24867 1.00000
S6 S 0.76271 0.24192 0.24192 1.00000
S7 S 0.24192 0.76271 0.24192 1.00000
S8 S 0.24192 0.24192 0.76271 1.00000
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