Rb2Ni2S3
Alexandria ALEXAlex-ID: agm003307906 · 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
A2B2C3_94_spg12
Rb2Ni3S4 Rb2S
2022-02-04 00:04:24.262351
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003307906).
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 agm003307906
data_agm003307906
_cell_length_a 3.96707
_cell_length_b 8.07111
_cell_length_c 7.09461
_cell_angle_alpha 129.93447
_cell_angle_beta 106.23533
_cell_angle_gamma 90.00000
_cell_volume 162.19035
_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
Rb1 Rb 0.56775 0.78816 0.13550 1.00000
Rb2 Rb 0.43225 0.21184 0.86450 1.00000
Ni1 Ni 0.79850 0.66244 0.59701 1.00000
Ni2 Ni 0.20150 0.33756 0.40299 1.00000
S1 S 0.00000 0.00000 0.00000 1.00000
S2 S 0.79064 0.37404 0.58128 1.00000
S3 S 0.20936 0.62596 0.41872 1.00000
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