LaU(PbS3)2
Alexandria ALEXAlex-ID: agm004960034 · 空间群: R3 (#146)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D6_266_spg146
U(PbS2)3 La2US5 PbS
2022-08-02 23:57:26.549521
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004960034).
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 agm004960034
data_agm004960034
_cell_length_a 7.28240
_cell_length_b 7.28249
_cell_length_c 7.52054
_cell_angle_alpha 61.03950
_cell_angle_beta 61.03920
_cell_angle_gamma 59.99628
_cell_volume 286.36697
_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
La1 La 0.81661 0.81663 0.55013 1.00000
U1 U 0.32188 0.32187 0.03437 1.00000
Pb1 Pb 0.52540 0.52540 0.42383 1.00000
Pb2 Pb 0.02082 0.02083 0.93753 1.00000
S1 S 0.58090 0.19221 0.25428 1.00000
S2 S 0.19220 0.97260 0.25428 1.00000
S3 S 0.97260 0.58095 0.25426 1.00000
S4 S 0.43699 0.67894 0.76882 1.00000
S5 S 0.67897 0.11519 0.76886 1.00000
S6 S 0.11522 0.43699 0.76885 1.00000
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