Np2UMnS5
Alexandria ALEXAlex-ID: agm005159702 · 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_248_spg36
Np2US5 Mn
2023-01-19 13:53:13.015205
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005159702).
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 agm005159702
data_agm005159702
_cell_length_a 3.67941
_cell_length_b 8.24890
_cell_length_c 11.92197
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 102.88672
_cell_volume 352.73075
_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 0.88494 0.76987 0.85083 1.00000
Np2 Np 0.12023 0.24046 0.69713 1.00000
Np3 Np 0.11506 0.23013 0.35083 1.00000
Np4 Np 0.87977 0.75954 0.19713 1.00000
U1 U 0.81896 0.63792 0.52172 1.00000
U2 U 0.18104 0.36208 0.02172 1.00000
Mn1 Mn 0.55472 0.10944 0.92147 1.00000
Mn2 Mn 0.44528 0.89056 0.42147 1.00000
S1 S 0.34581 0.69163 0.02107 1.00000
S2 S 0.68893 0.37786 0.85345 1.00000
S3 S 0.49655 0.99309 0.75156 1.00000
S4 S 0.30993 0.61987 0.68813 1.00000
S5 S 0.98823 0.97646 0.51862 1.00000
S6 S 0.65419 0.30837 0.52107 1.00000
S7 S 0.31107 0.62214 0.35345 1.00000
S8 S 0.50345 0.00691 0.25156 1.00000
S9 S 0.69007 0.38013 0.18813 1.00000
S10 S 0.01177 0.02354 0.01862 1.00000
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