PrNd(PbS2)3
Alexandria ALEXAlex-ID: agm071542076 · 空间群: P4_332 (#212)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC3D6_57_spg198
PrNdS3 PbS
2024-09-10 15:16:43.387027
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm071542076).
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 agm071542076
data_agm071542076
_cell_length_a 11.77175
_cell_length_b 11.77175
_cell_length_c 11.77175
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1631.25831
_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
Pr1 Pr 0.62500 0.62500 0.62500 1.00000
Pr2 Pr 0.87500 0.37500 0.12500 1.00000
Pr3 Pr 0.37500 0.12500 0.87500 1.00000
Pr4 Pr 0.12500 0.87500 0.37500 1.00000
Nd1 Nd 0.12500 0.12500 0.12500 1.00000
Nd2 Nd 0.37500 0.87500 0.62500 1.00000
Nd3 Nd 0.87500 0.62500 0.37500 1.00000
Nd4 Nd 0.62500 0.37500 0.87500 1.00000
Pb1 Pb 0.12500 0.63351 0.61649 1.00000
Pb2 Pb 0.37500 0.36649 0.11649 1.00000
Pb3 Pb 0.87500 0.13351 0.88351 1.00000
Pb4 Pb 0.62500 0.86649 0.38351 1.00000
Pb5 Pb 0.61649 0.12500 0.63351 1.00000
Pb6 Pb 0.11649 0.37500 0.36649 1.00000
Pb7 Pb 0.88351 0.87500 0.13351 1.00000
Pb8 Pb 0.38351 0.62500 0.86649 1.00000
Pb9 Pb 0.63351 0.61649 0.12500 1.00000
Pb10 Pb 0.36649 0.11649 0.37500 1.00000
Pb11 Pb 0.13351 0.88351 0.87500 1.00000
Pb12 Pb 0.86649 0.38351 0.62500 1.00000
S1 S 0.13292 0.86107 0.61860 1.00000
S2 S 0.36708 0.13893 0.11860 1.00000
S3 S 0.86708 0.36107 0.88140 1.00000
S4 S 0.63292 0.63893 0.38140 1.00000
S5 S 0.61860 0.13292 0.86107 1.00000
S6 S 0.11860 0.36708 0.13893 1.00000
S7 S 0.88140 0.86708 0.36107 1.00000
S8 S 0.38140 0.63292 0.63893 1.00000
S9 S 0.86107 0.61860 0.13292 1.00000
S10 S 0.13893 0.11860 0.36708 1.00000
S11 S 0.36107 0.88140 0.86708 1.00000
S12 S 0.63893 0.38140 0.63292 1.00000
S13 S 0.11107 0.88292 0.13140 1.00000
S14 S 0.38893 0.11708 0.63140 1.00000
S15 S 0.61107 0.61708 0.86860 1.00000
S16 S 0.88893 0.38292 0.36860 1.00000
S17 S 0.38292 0.36860 0.88893 1.00000
S18 S 0.61708 0.86860 0.61107 1.00000
S19 S 0.11708 0.63140 0.38893 1.00000
S20 S 0.88292 0.13140 0.11107 1.00000
S21 S 0.86860 0.61107 0.61708 1.00000
S22 S 0.36860 0.88893 0.38292 1.00000
S23 S 0.13140 0.11107 0.88292 1.00000
S24 S 0.63140 0.38893 0.11708 1.00000
