Np6TiS12
Alexandria ALEXAlex-ID: agm006089402 · 空间群: R-3 (#148)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB6C12_2_spg148
Np3S5 Np8TiS17 Ti3S4
2023-08-30 01:24:22.228200
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006089402).
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 agm006089402
data_agm006089402
_cell_length_a 7.69581
_cell_length_b 7.69581
_cell_length_c 7.69581
_cell_angle_alpha 99.17531
_cell_angle_beta 99.17532
_cell_angle_gamma 99.17531
_cell_volume 436.13331
_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 0.13364 0.29932 0.62952 1.00000
Np2 Np 0.70068 0.37048 0.86636 1.00000
Np3 Np 0.37048 0.86636 0.70068 1.00000
Np4 Np 0.86636 0.70068 0.37048 1.00000
Np5 Np 0.29932 0.62952 0.13364 1.00000
Np6 Np 0.62952 0.13364 0.29932 1.00000
Ti1 Ti 0.00000 0.00000 0.00000 1.00000
S1 S 0.43175 0.17731 0.57943 1.00000
S2 S 0.17731 0.57943 0.43175 1.00000
S3 S 0.57943 0.43175 0.17731 1.00000
S4 S 0.56825 0.82269 0.42057 1.00000
S5 S 0.82269 0.42057 0.56825 1.00000
S6 S 0.42057 0.56825 0.82269 1.00000
S7 S 0.02992 0.93439 0.68536 1.00000
S8 S 0.31464 0.97008 0.06561 1.00000
S9 S 0.06561 0.31464 0.97008 1.00000
S10 S 0.97008 0.06561 0.31464 1.00000
S11 S 0.68536 0.02992 0.93439 1.00000
S12 S 0.93439 0.68536 0.02992 1.00000
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