LiHo2NpS6
Alexandria ALEXAlex-ID: agm004959615 · 空间群: R3 (#146)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D6_266_spg146
NpS2 NpS3 Ho2S3 LiHoS2
2022-07-26 21:39:03.145788
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004959615).
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 agm004959615
data_agm004959615
_cell_length_a 6.76982
_cell_length_b 6.76978
_cell_length_c 7.22508
_cell_angle_alpha 62.06395
_cell_angle_beta 62.06390
_cell_angle_gamma 60.00018
_cell_volume 241.18257
_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
Li1 Li 0.31191 0.31194 0.06431 1.00000
Ho1 Ho 0.51275 0.51275 0.46173 1.00000
Ho2 Ho 0.02149 0.02149 0.93553 1.00000
Np1 Np 0.82397 0.82396 0.52810 1.00000
S1 S 0.61633 0.21197 0.25391 1.00000
S2 S 0.21198 0.91777 0.25390 1.00000
S3 S 0.91777 0.61634 0.25390 1.00000
S4 S 0.44022 0.71131 0.75461 1.00000
S5 S 0.71132 0.09386 0.75460 1.00000
S6 S 0.09386 0.44022 0.75463 1.00000
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