Pt(PbS2)4
Alexandria ALEXAlex-ID: agm097445481 · 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
AB4C8_1385_spg5
PtS2 PbS13 PbS
2025-06-19 13:07:01
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm097445481).
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 agm097445481
data_agm097445481
_cell_length_a 4.09502
_cell_length_b 9.57607
_cell_length_c 9.66985
_cell_angle_alpha 64.33526
_cell_angle_beta 97.52943
_cell_angle_gamma 98.95697
_cell_volume 336.75517
_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
Pt1 Pt 0.40944 0.02225 0.90895 1.00000
Pb1 Pb 0.91389 0.86755 0.13053 1.00000
Pb2 Pb 0.94853 0.54943 0.99144 1.00000
Pb3 Pb 0.13788 0.45477 0.54018 1.00000
Pb4 Pb 0.91444 0.99274 0.60078 1.00000
S1 S 0.38440 0.18170 0.02956 1.00000
S2 S 0.51352 0.56399 0.23988 1.00000
S3 S 0.68597 0.68632 0.55937 1.00000
S4 S 0.53623 0.20354 0.65943 1.00000
S5 S 0.56662 0.87351 0.35902 1.00000
S6 S 0.71284 0.36168 0.28950 1.00000
S7 S 0.34748 0.41123 0.87210 1.00000
S8 S 0.42875 0.83130 0.81926 1.00000
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