Pr(Sn3Pt)4
Alexandria ALEXAlex-ID: agm006010027 · 空间群: Im-3 (#204)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB4C12_67_spg204
Sn4Pt Sn2Pt Pr2Sn5
2023-08-07 16:54:13.219245
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006010027).
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 agm006010027
data_agm006010027
_cell_length_a 8.24228
_cell_length_b 8.24226
_cell_length_c 8.24225
_cell_angle_alpha 109.47116
_cell_angle_beta 109.47138
_cell_angle_gamma 109.47139
_cell_volume 431.03857
_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 0.00000 0.00000 0.00000 1.00000
Sn1 Sn 0.84180 0.34356 0.18536 1.00000
Sn2 Sn 0.34355 0.50175 0.15820 1.00000
Sn3 Sn 0.81464 0.15820 0.65644 1.00000
Sn4 Sn 0.34355 0.18536 0.84180 1.00000
Sn5 Sn 0.18536 0.84180 0.34356 1.00000
Sn6 Sn 0.65645 0.49825 0.84180 1.00000
Sn7 Sn 0.50175 0.15820 0.34355 1.00000
Sn8 Sn 0.49825 0.84180 0.65645 1.00000
Sn9 Sn 0.65645 0.81464 0.15820 1.00000
Sn10 Sn 0.84180 0.65645 0.49825 1.00000
Sn11 Sn 0.15820 0.34356 0.50175 1.00000
Sn12 Sn 0.15820 0.65645 0.81464 1.00000
Pt1 Pt 0.00000 0.50000 0.00000 1.00000
Pt2 Pt 0.50000 0.00000 0.00000 1.00000
Pt3 Pt 0.50000 0.50000 0.50000 1.00000
Pt4 Pt 0.00000 0.00000 0.50000 1.00000
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