Nd3PbS2
Alexandria ALEXAlex-ID: agm005804332 · 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
AB2C3_924_spg65
NdPb2 Nd5Pb3S NdS
2023-08-25 04:11:33.399452
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005804332).
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 agm005804332
data_agm005804332
_cell_length_a 4.88031
_cell_length_b 7.23458
_cell_length_c 9.98043
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 109.71188
_cell_volume 331.72963
_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
Nd1 Nd 0.62870 0.25740 0.05243 1.00000
Nd2 Nd 0.10109 0.20218 0.75000 1.00000
Nd3 Nd 0.62870 0.25740 0.44757 1.00000
Nd4 Nd 0.89891 0.79782 0.25000 1.00000
Nd5 Nd 0.37130 0.74260 0.94757 1.00000
Nd6 Nd 0.37130 0.74260 0.55243 1.00000
Pb1 Pb 0.22539 0.45079 0.25000 1.00000
Pb2 Pb 0.77461 0.54921 0.75000 1.00000
S1 S 0.00000 0.00000 0.00000 1.00000
S2 S 0.00000 0.00000 0.50000 1.00000
S3 S 0.48187 0.96374 0.25000 1.00000
S4 S 0.51813 0.03626 0.75000 1.00000
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