Sc4H2Pb5
Alexandria ALEXAlex-ID: agm006263128 · 空间群: I4/mmm (#139)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B4C5_157_spg71
ScHPb Pb ScPb
2024-02-20 23:15:05
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006263128).
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 agm006263128
data_agm006263128
_cell_length_a 4.59555
_cell_length_b 4.59555
_cell_length_c 12.43404
_cell_angle_alpha 79.33451
_cell_angle_beta 79.33451
_cell_angle_gamma 89.97191
_cell_volume 253.44581
_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
Sc1 Sc 0.41880 0.91909 0.16306 1.00000
Sc2 Sc 0.91909 0.41880 0.16306 1.00000
Sc3 Sc 0.08091 0.58120 0.83694 1.00000
Sc4 Sc 0.58120 0.08091 0.83694 1.00000
H1 H 0.42408 0.42408 0.15215 1.00000
H2 H 0.57592 0.57592 0.84785 1.00000
Pb1 Pb 0.30503 0.30503 0.39297 1.00000
Pb2 Pb 0.69497 0.69497 0.60703 1.00000
Pb3 Pb 0.00000 0.00000 0.00000 1.00000
Pb4 Pb 0.16750 0.16750 0.66288 1.00000
Pb5 Pb 0.83250 0.83250 0.33712 1.00000
获取直接链接