GePb5Se6
Alexandria ALEXAlex-ID: agm006136998 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB5C6_8_spg12
PbSe GeSe
2023-08-27 13:12:45.957580
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006136998).
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
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# CIF generated by HEAS from Alexandria entry agm006136998
data_agm006136998
_cell_length_a 7.49979
_cell_length_b 7.51448
_cell_length_c 7.50372
_cell_angle_alpha 59.95254
_cell_angle_beta 80.40015
_cell_angle_gamma 70.54571
_cell_volume 345.15691
_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
Pb1 Pb 0.50000 0.16805 0.66390 1.00000
Pb2 Pb 0.00000 0.33269 0.33463 1.00000
Pb3 Pb 0.50000 0.50000 0.00000 1.00000
Pb4 Pb 1.00000 0.66731 0.66537 1.00000
Pb5 Pb 0.50000 0.83195 0.33610 1.00000
Ge1 Ge 0.00000 0.00000 0.00000 1.00000
Se1 Se 0.76150 0.07940 0.31658 1.00000
Se2 Se 0.23850 0.60402 0.31658 1.00000
Se3 Se 0.24514 0.23579 0.00000 1.00000
Se4 Se 0.75486 0.76421 1.00000 1.00000
Se5 Se 0.76150 0.39598 0.68342 1.00000
Se6 Se 0.23850 0.92060 0.68342 1.00000
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