Pr2SiBPt6
Alexandria ALEXAlex-ID: agm004925307 · 空间群: I4mm (#107)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D6_379_spg139
PrSiPt3 PrBPt3
2022-07-21 10:27:20.055326
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004925307).
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 agm004925307
data_agm004925307
_cell_length_a 5.80680
_cell_length_b 5.80680
_cell_length_c 6.72339
_cell_angle_alpha 115.58463
_cell_angle_beta 115.58464
_cell_angle_gamma 89.99956
_cell_volume 179.51663
_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 0.71232 0.21283 0.42467 1.00000
Pr2 Pr 0.21231 0.71280 0.42462 1.00000
Si1 Si 0.57039 0.57088 0.14077 1.00000
B1 B 0.07279 0.07329 0.14558 1.00000
Pt1 Pt 0.72663 0.72714 0.93707 1.00000
Pt2 Pt 0.78516 0.78566 0.57034 1.00000
Pt3 Pt 0.21045 0.21094 0.93707 1.00000
Pt4 Pt 0.72666 0.21094 0.93708 1.00000
Pt5 Pt 0.27182 0.27232 0.54366 1.00000
Pt6 Pt 0.21044 0.72715 0.93708 1.00000
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