K2NpMnS5
Alexandria ALEXAlex-ID: agm005159644 · 空间群: Cmc2_1 (#36)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D5_218_spg36
K(MnS2)4 K2NpS3 NpS3
2023-01-19 13:53:19.323104
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005159644).
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 agm005159644
data_agm005159644
_cell_length_a 4.01055
_cell_length_b 9.51867
_cell_length_c 13.46826
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 102.16148
_cell_volume 502.61358
_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
K1 K 0.87522 0.75044 0.83242 1.00000
K2 K 0.12074 0.24147 0.68545 1.00000
K3 K 0.12478 0.24956 0.33242 1.00000
K4 K 0.87926 0.75853 0.18545 1.00000
Np1 Np 0.79740 0.59480 0.52764 1.00000
Np2 Np 0.20260 0.40520 0.02764 1.00000
Mn1 Mn 0.56953 0.13906 0.92314 1.00000
Mn2 Mn 0.43047 0.86094 0.42314 1.00000
S1 S 0.33442 0.66883 0.01165 1.00000
S2 S 0.69058 0.38116 0.89258 1.00000
S3 S 0.50712 0.01423 0.79065 1.00000
S4 S 0.30279 0.60559 0.65407 1.00000
S5 S 0.94232 0.88463 0.50637 1.00000
S6 S 0.66558 0.33117 0.51165 1.00000
S7 S 0.30942 0.61884 0.39258 1.00000
S8 S 0.49288 0.98577 0.29065 1.00000
S9 S 0.69721 0.39441 0.15407 1.00000
S10 S 0.05768 0.11537 0.00637 1.00000
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