H4Pb3Se
Alexandria ALEXAlex-ID: agm006453179 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3C4_227_spg8
H6Pb PbSe Pb
2024-03-03 22:48:49.142721
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006453179).
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 agm006453179
data_agm006453179
_cell_length_a 3.60580
_cell_length_b 5.54252
_cell_length_c 8.91703
_cell_angle_alpha 95.13737
_cell_angle_beta 96.65441
_cell_angle_gamma 89.77051
_cell_volume 176.29326
_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
H1 H 0.38267 0.25044 0.46974 1.00000
H2 H 0.88768 0.67792 0.51801 1.00000
H3 H 0.80452 0.62128 0.44116 1.00000
H4 H 0.38595 0.17285 0.53538 1.00000
Pb1 Pb 0.20519 0.91922 0.83802 1.00000
Pb2 Pb 0.76462 0.96737 0.16370 1.00000
Pb3 Pb 0.73900 0.42658 0.88649 1.00000
Se1 Se 0.33092 0.46402 0.14729 1.00000
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