Np3(TlS3)2
Alexandria ALEXAlex-ID: agm005603073 · 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
A2B3C6_239_spg12
Np(TlS)4 Np3S5 Np2S3
2023-06-13 00:22:15.618636
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005603073).
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 agm005603073
data_agm005603073
_cell_length_a 6.97309
_cell_length_b 6.97243
_cell_length_c 7.87051
_cell_angle_alpha 81.51637
_cell_angle_beta 72.84094
_cell_angle_gamma 59.99683
_cell_volume 316.63198
_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 0.00000 0.00000 0.00000 1.00000
Np2 Np 0.33382 0.33235 0.00000 1.00000
Np3 Np 0.66618 0.66765 0.00000 1.00000
Tl1 Tl 0.16668 0.66664 0.50000 1.00000
Tl2 Tl 0.83332 0.33336 0.50000 1.00000
S1 S 0.39675 0.66499 0.80971 1.00000
S2 S 0.73191 0.00000 0.80904 1.00000
S3 S 0.06174 0.33501 0.80971 1.00000
S4 S 0.26809 0.00000 0.19096 1.00000
S5 S 0.60325 0.33501 0.19029 1.00000
S6 S 0.93826 0.66499 0.19029 1.00000
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