PtRhS3
Alexandria ALEXAlex-ID: agm003717751 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC3_990_spg12
PtS2 Rh2S3 PtS
2022-04-18 01:12:28.029043
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003717751).
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 agm003717751
data_agm003717751
_cell_length_a 3.46702
_cell_length_b 8.12287
_cell_length_c 6.71431
_cell_angle_alpha 99.37212
_cell_angle_beta 90.00000
_cell_angle_gamma 102.32232
_cell_volume 182.14879
_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 0.56621 0.13243 0.33410 1.00000
Pt2 Pt 0.43379 0.86757 0.66590 1.00000
Rh1 Rh 0.83842 0.67683 0.14412 1.00000
Rh2 Rh 0.16158 0.32317 0.85588 1.00000
S1 S 0.84750 0.69501 0.50124 1.00000
S2 S 0.31364 0.62728 0.91175 1.00000
S3 S 0.01441 0.02882 0.83249 1.00000
S4 S 0.15250 0.30499 0.49876 1.00000
S5 S 0.98559 0.97118 0.16751 1.00000
S6 S 0.68636 0.37272 0.08825 1.00000
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