Y3Si3Pt8
Alexandria ALEXAlex-ID: agm008656334 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
A3B3C8_19_spg12
YSiPt2 YSiPt3
2024-04-24 01:47:36.830319
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm008656334).
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 agm008656334
data_agm008656334
_cell_length_a 8.15083
_cell_length_b 8.15083
_cell_length_c 8.50388
_cell_angle_alpha 59.34188
_cell_angle_beta 59.34188
_cell_angle_gamma 31.28370
_cell_volume 248.86641
_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
Y1 Y 0.71223 0.71223 0.25883 1.00000
Y2 Y 0.28777 0.28777 0.74117 1.00000
Y3 Y 0.00000 0.00000 0.00000 1.00000
Si1 Si 0.00000 0.00000 0.50000 1.00000
Si2 Si 0.33141 0.33141 0.33559 1.00000
Si3 Si 0.66859 0.66859 0.66441 1.00000
Pt1 Pt 0.88197 0.88197 0.82720 1.00000
Pt2 Pt 0.11803 0.11803 0.17280 1.00000
Pt3 Pt 0.14275 0.14275 0.56147 1.00000
Pt4 Pt 0.85725 0.85725 0.43853 1.00000
Pt5 Pt 0.49089 0.49089 0.33449 1.00000
Pt6 Pt 0.50911 0.50911 0.66551 1.00000
Pt7 Pt 0.65036 0.65036 0.95529 1.00000
Pt8 Pt 0.34964 0.34964 0.04471 1.00000
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