Pr2Si(H4Pt)3
Alexandria ALEXAlex-ID: agm006579079 · 空间群: Cm (#8)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3D12_105_spg166
PrH5Pt Pr3Si11Pt23 Pr(SiPt)2 SiH20
2024-02-26 10:36:22
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006579079).
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 agm006579079
data_agm006579079
_cell_length_a 6.56081
_cell_length_b 6.56081
_cell_length_c 5.50434
_cell_angle_alpha 68.90285
_cell_angle_beta 68.90285
_cell_angle_gamma 59.81728
_cell_volume 186.31565
_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
Pr1 Pr 0.42047 0.42047 0.28005 1.00000
Pr2 Pr 0.72856 0.72856 0.49076 1.00000
Si1 Si 0.02040 0.02040 0.95925 1.00000
H1 H 0.08338 0.51977 0.67526 1.00000
H2 H 0.74389 0.06310 0.14173 1.00000
H3 H 0.20719 0.20719 0.51166 1.00000
H4 H 0.73387 0.73387 0.01655 1.00000
H5 H 0.06310 0.74389 0.14173 1.00000
H6 H 0.51977 0.08338 0.67526 1.00000
H7 H 0.83370 0.34542 0.35155 1.00000
H8 H 0.43370 0.73337 0.90421 1.00000
H9 H 0.91156 0.91156 0.56714 1.00000
H10 H 0.28747 0.28747 0.01960 1.00000
H11 H 0.73337 0.43370 0.90421 1.00000
H12 H 0.34542 0.83370 0.35155 1.00000
Pt1 Pt 0.06444 0.06444 0.50846 1.00000
Pt2 Pt 0.96656 0.41509 0.00146 1.00000
Pt3 Pt 0.41509 0.96656 0.00146 1.00000
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