Th2Pb2S7
Alexandria ALEXAlex-ID: agm003320573 · 空间群: Imm2 (#44)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B2C7_82_spg44
Th2S5 PbS
2022-01-22 13:52:23.290545
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003320573).
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 agm003320573
data_agm003320573
_cell_length_a 4.12458
_cell_length_b 8.75502
_cell_length_c 8.75502
_cell_angle_alpha 60.39487
_cell_angle_beta 76.37566
_cell_angle_gamma 76.37566
_cell_volume 264.47160
_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
Th1 Th 0.73626 0.84455 0.68294 1.00000
Th2 Th 0.26374 0.31706 0.15545 1.00000
Pb1 Pb 0.00000 0.81473 0.18527 1.00000
Pb2 Pb 0.50000 0.34155 0.65845 1.00000
S1 S 0.81326 0.06724 0.30623 1.00000
S2 S 0.85000 0.42780 0.87221 1.00000
S3 S 0.50000 0.02371 0.97629 1.00000
S4 S 0.62723 0.47060 0.27493 1.00000
S5 S 0.37277 0.72507 0.52940 1.00000
S6 S 0.18674 0.69377 0.93276 1.00000
S7 S 0.15000 0.12779 0.57220 1.00000
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