SrPbSBr2
Alexandria ALEXAlex-ID: agm005014675 · 空间群: Cmcm (#63)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABCD2_1597_spg63
PbS SrBr2
2022-07-05 04:28:49.633549
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005014675).
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 agm005014675
data_agm005014675
_cell_length_a 4.40493
_cell_length_b 7.45235
_cell_length_c 10.23322
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 107.18989
_cell_volume 320.92113
_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
Sr1 Sr 0.28193 0.56386 0.75000 1.00000
Sr2 Sr 0.71807 0.43614 0.25000 1.00000
Pb1 Pb 0.00000 0.00000 0.50000 1.00000
Pb2 Pb 0.00000 0.00000 0.00000 1.00000
S1 S 0.91072 0.82145 0.75000 1.00000
S2 S 0.08928 0.17855 0.25000 1.00000
Br1 Br 0.65157 0.30315 0.56669 1.00000
Br2 Br 0.34843 0.69685 0.43331 1.00000
Br3 Br 0.34843 0.69685 0.06669 1.00000
Br4 Br 0.65157 0.30315 0.93331 1.00000
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