InPb4Se5
Alexandria ALEXAlex-ID: agm006093545 · 空间群: I4/m (#87)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB4C5_3_spg79
PbSe InSe
2023-10-18 03:02:13
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006093545).
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 agm006093545
data_agm006093545
_cell_length_a 6.13663
_cell_length_b 7.54388
_cell_length_c 7.54388
_cell_angle_alpha 80.47789
_cell_angle_beta 66.00048
_cell_angle_gamma 66.00050
_cell_volume 291.46277
_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
In1 In 0.00172 1.00000 0.00000 1.00000
Pb1 Pb 0.40277 0.39912 0.79726 1.00000
Pb2 Pb 0.80189 0.79726 0.60088 1.00000
Pb3 Pb 0.20003 0.20274 0.39912 1.00000
Pb4 Pb 0.59915 0.60088 0.20274 1.00000
Se1 Se 0.90151 0.39183 0.80690 1.00000
Se2 Se 0.29334 0.80690 0.60817 1.00000
Se3 Se 0.70841 0.19310 0.39183 1.00000
Se4 Se 0.10023 0.60817 0.19310 1.00000
Se5 Se 0.50125 0.00000 1.00000 1.00000
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