Pr2Si3IrPt12
Alexandria ALEXAlex-ID: agm004494792 · 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
AB2C3D12_24_spg166
PrSiPt3 Pr3Si11Pt23 SiIrPt PrPt5
2022-06-20 23:40:17.661557
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004494792).
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 agm004494792
data_agm004494792
_cell_length_a 7.83762
_cell_length_b 7.83762
_cell_length_c 7.83762
_cell_angle_alpha 62.95863
_cell_angle_beta 62.95863
_cell_angle_gamma 62.95863
_cell_volume 362.80547
_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 0.61435 0.61435 0.61435 1.00000
Pr2 Pr 0.38565 0.38565 0.38565 1.00000
Si1 Si 0.50000 0.00000 0.00000 1.00000
Si2 Si 0.00000 0.50000 0.00000 1.00000
Si3 Si 0.00000 0.00000 0.50000 1.00000
Ir1 Ir 0.00000 0.00000 0.00000 1.00000
Pt1 Pt 0.35466 0.35466 0.89735 1.00000
Pt2 Pt 0.87367 0.87367 0.37998 1.00000
Pt3 Pt 0.37998 0.87367 0.87367 1.00000
Pt4 Pt 0.89735 0.35466 0.35466 1.00000
Pt5 Pt 0.87367 0.37998 0.87367 1.00000
Pt6 Pt 0.35466 0.89735 0.35466 1.00000
Pt7 Pt 0.64534 0.64534 0.10265 1.00000
Pt8 Pt 0.12633 0.12633 0.62002 1.00000
Pt9 Pt 0.62002 0.12633 0.12633 1.00000
Pt10 Pt 0.10265 0.64534 0.64534 1.00000
Pt11 Pt 0.12633 0.62002 0.12633 1.00000
Pt12 Pt 0.64534 0.10265 0.64534 1.00000
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