Cu(Ni3S4)2
Alexandria ALEXAlex-ID: agm003700599 · 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
AB6C8_87_spg148
NiS Ni3S4 CuS
2022-04-13 15:07:58.431494
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003700599).
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}
}
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# CIF generated by HEAS from Alexandria entry agm003700599
data_agm003700599
_cell_length_a 6.20677
_cell_length_b 6.20677
_cell_length_c 6.20677
_cell_angle_alpha 94.57000
_cell_angle_beta 94.57000
_cell_angle_gamma 94.57000
_cell_volume 236.69999
_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
Cu1 Cu 0.00000 0.00000 0.00000 1.00000
Ni1 Ni 0.60116 0.45454 0.81476 1.00000
Ni2 Ni 0.45454 0.81476 0.60116 1.00000
Ni3 Ni 0.81476 0.60116 0.45454 1.00000
Ni4 Ni 0.39884 0.54546 0.18524 1.00000
Ni5 Ni 0.54546 0.18524 0.39884 1.00000
Ni6 Ni 0.18524 0.39884 0.54546 1.00000
S1 S 0.77817 0.77817 0.77817 1.00000
S2 S 0.22183 0.22183 0.22183 1.00000
S3 S 0.62646 0.84310 0.28843 1.00000
S4 S 0.84310 0.28843 0.62646 1.00000
S5 S 0.28843 0.62646 0.84310 1.00000
S6 S 0.37354 0.15690 0.71157 1.00000
S7 S 0.15690 0.71157 0.37354 1.00000
S8 S 0.71157 0.37354 0.15690 1.00000
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