Y2NpCuS5
Alexandria ALEXAlex-ID: agm005152364 · 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_211_spg36
Np3CuS6 Y2S3 Cu
2023-01-19 13:53:36.298831
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005152364).
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 agm005152364
data_agm005152364
_cell_length_a 3.81618
_cell_length_b 8.82756
_cell_length_c 11.27107
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 102.48310
_cell_volume 370.71898
_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
Y1 Y 0.88285 0.76570 0.80796 1.00000
Y2 Y 0.10073 0.20147 0.68516 1.00000
Y3 Y 0.11715 0.23430 0.30796 1.00000
Y4 Y 0.89927 0.79853 0.18516 1.00000
Np1 Np 0.80052 0.60105 0.50949 1.00000
Np2 Np 0.19948 0.39895 0.00949 1.00000
Cu1 Cu 0.56047 0.12093 0.95328 1.00000
Cu2 Cu 0.43953 0.87907 0.45328 1.00000
S1 S 0.36102 0.72204 0.00371 1.00000
S2 S 0.67629 0.35258 0.84134 1.00000
S3 S 0.49617 0.99235 0.77829 1.00000
S4 S 0.29375 0.58750 0.68258 1.00000
S5 S 0.95262 0.90525 0.56216 1.00000
S6 S 0.63898 0.27796 0.50371 1.00000
S7 S 0.32371 0.64742 0.34134 1.00000
S8 S 0.50383 0.00765 0.27829 1.00000
S9 S 0.70625 0.41250 0.18258 1.00000
S10 S 0.04738 0.09475 0.06216 1.00000
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