CsNbPdS3
Alexandria ALEXAlex-ID: agm002353677 · 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
Cs2Pd3S4 Cs(NbS2)2 NbPd8 PdS
2019-03-04 22:39:18
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002353677).
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
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm002353677
data_agm002353677
_cell_length_a 3.63361
_cell_length_b 8.18522
_cell_length_c 9.73943
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 102.82233
_cell_volume 282.44599
_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
Cs1 Cs 0.24948 0.49937 0.75000 1.00000
Cs2 Cs 0.75052 0.50063 0.25000 1.00000
Nb1 Nb 0.00000 0.00000 0.50000 1.00000
Nb2 Nb 0.00000 0.00000 0.00000 1.00000
S1 S 0.93766 0.87540 0.75000 1.00000
S2 S 0.06234 0.12460 0.25000 1.00000
S3 S 0.39068 0.78130 0.46171 1.00000
S4 S 0.60932 0.21870 0.53829 1.00000
S5 S 0.60932 0.21870 0.96171 1.00000
S6 S 0.39068 0.78130 0.03829 1.00000
Pd1 Pd 0.53437 0.06896 0.75000 1.00000
Pd2 Pd 0.46563 0.93104 0.25000 1.00000
获取直接链接