NpSnS14
Alexandria ALEXAlex-ID: agm013168538 · 空间群: C2/c (#15)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC14_118_spg15
NpS3 SnS11
2024-12-24 22:51:43
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm013168538).
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 agm013168538
data_agm013168538
_cell_length_a 8.17096
_cell_length_b 8.17096
_cell_length_c 14.98413
_cell_angle_alpha 81.00656
_cell_angle_beta 98.99344
_cell_angle_gamma 123.10306
_cell_volume 824.68076
_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 0.50000 1.00000
Sn1 Sn 0.61026 0.61026 0.75000 1.00000
Sn2 Sn 0.38974 0.38974 0.25000 1.00000
S1 S 0.93244 0.06517 0.21113 1.00000
S2 S 0.06756 0.93483 0.78887 1.00000
S3 S 0.93483 0.06756 0.71113 1.00000
S4 S 0.06517 0.93244 0.28887 1.00000
S5 S 0.26126 0.53358 0.65482 1.00000
S6 S 0.73874 0.46642 0.34518 1.00000
S7 S 0.46642 0.73874 0.15482 1.00000
S8 S 0.53358 0.26126 0.84518 1.00000
S9 S 0.13459 0.25677 0.61433 1.00000
S10 S 0.86541 0.74323 0.38567 1.00000
S11 S 0.74323 0.86541 0.11433 1.00000
S12 S 0.25677 0.13459 0.88567 1.00000
S13 S 0.35371 0.77845 0.40745 1.00000
S14 S 0.88581 0.62034 0.00300 1.00000
S15 S 0.22155 0.64629 0.90745 1.00000
S16 S 0.37966 0.11419 0.50300 1.00000
S17 S 0.64629 0.22155 0.59255 1.00000
S18 S 0.11419 0.37966 0.99700 1.00000
S19 S 0.77845 0.35371 0.09255 1.00000
S20 S 0.62034 0.88581 0.49700 1.00000
S21 S 0.50967 0.75915 0.89155 1.00000
S22 S 0.17464 0.87469 0.57409 1.00000
S23 S 0.24085 0.49033 0.39155 1.00000
S24 S 0.12531 0.82536 0.07409 1.00000
S25 S 0.49033 0.24085 0.10845 1.00000
S26 S 0.82536 0.12531 0.42591 1.00000
S27 S 0.75915 0.50967 0.60845 1.00000
S28 S 0.87469 0.17464 0.92591 1.00000
