Sm6Ge2PbSe3
Alexandria ALEXAlex-ID: agm004594841 · 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
AB2C3D6_28_spg12
Sm5Pb3Se SmPb2 Sm2GeSe Sm3GeSe2
2022-06-27 11:00:20.710799
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004594841).
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}
}
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# CIF generated by HEAS from Alexandria entry agm004594841
data_agm004594841
_cell_length_a 4.24999
_cell_length_b 8.60734
_cell_length_c 9.56528
_cell_angle_alpha 103.05137
_cell_angle_beta 102.83576
_cell_angle_gamma 90.00000
_cell_volume 331.88739
_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
Sm1 Sm 0.32874 0.90396 0.65748 1.00000
Sm2 Sm 0.67028 0.57705 0.34056 1.00000
Sm3 Sm 0.67126 0.09604 0.34252 1.00000
Sm4 Sm 0.00345 0.26305 0.00690 1.00000
Sm5 Sm 0.99655 0.73695 0.99310 1.00000
Sm6 Sm 0.32972 0.42295 0.65944 1.00000
Ge1 Ge 0.83302 0.66558 0.66603 1.00000
Ge2 Ge 0.16698 0.33442 0.33397 1.00000
Pb1 Pb 0.50000 0.00000 0.00000 1.00000
Se1 Se 0.50000 0.50000 0.00000 1.00000
Se2 Se 0.83433 0.16791 0.66865 1.00000
Se3 Se 0.16567 0.83209 0.33135 1.00000
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