Pr8Pt3SI4
Alexandria ALEXAlex-ID: agm004716144 · 空间群: R-3m (#166)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3C4D8_70_spg166
Pr2PtI Pr2SI2 PrPt Pr7Pt3
2023-02-05 18:34:34.191689
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004716144).
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 agm004716144
data_agm004716144
_cell_length_a 8.61686
_cell_length_b 9.39305
_cell_length_c 8.61658
_cell_angle_alpha 117.30801
_cell_angle_beta 120.00107
_cell_angle_gamma 90.00000
_cell_volume 512.25988
_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 0.23264 0.69338 0.96076 1.00000
Pr2 Pr 0.23264 0.69338 0.46529 1.00000
Pr3 Pr 0.27197 0.31594 0.54394 1.00000
Pr4 Pr 0.72812 0.69338 0.96076 1.00000
Pr5 Pr 0.27188 0.30662 0.03924 1.00000
Pr6 Pr 0.72803 0.68406 0.45606 1.00000
Pr7 Pr 0.76736 0.30662 0.53471 1.00000
Pr8 Pr 0.76736 0.30662 0.03924 1.00000
Pt1 Pt 0.50000 0.50000 0.00000 1.00000
Pt2 Pt 0.50000 0.50000 0.50000 1.00000
Pt3 Pt 0.00000 0.50000 0.50000 1.00000
S1 S 0.00000 0.50000 0.00000 1.00000
I1 I 0.50000 0.00000 0.00000 1.00000
I2 I 0.50000 0.00000 0.50000 1.00000
I3 I 0.00000 0.00000 0.00000 1.00000
I4 I 0.00000 0.00000 0.50000 1.00000
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