RbZrPdS3
Alexandria ALEXAlex-ID: agm002312876 · 空间群: Cmcm (#63)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABCD3_0_spg63
Rb(ZrS2)4 Rb2Pd3S4 ZrPd8 Rb2ZrS3
2019-01-13 19:24:42
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002312876).
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 agm002312876
data_agm002312876
_cell_length_a 3.71654
_cell_length_b 7.88558
_cell_length_c 9.95953
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 103.62565
_cell_volume 283.66980
_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
S1 S 0.38279 0.76550 0.54512 1.00000
S2 S 0.61722 0.23450 0.45488 1.00000
S3 S 0.61722 0.23450 0.04512 1.00000
S4 S 0.06664 0.13330 0.75000 1.00000
S5 S 0.93337 0.86669 0.25000 1.00000
S6 S 0.38279 0.76550 0.95488 1.00000
Rb1 Rb 0.24987 0.49972 0.25000 1.00000
Rb2 Rb 0.75015 0.50029 0.75000 1.00000
Zr1 Zr 0.00001 0.00000 0.50000 1.00000
Zr2 Zr 0.00001 0.00000 0.00000 1.00000
Pd1 Pd 0.46993 0.93986 0.75000 1.00000
Pd2 Pd 0.53008 0.06014 0.25000 1.00000
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