SrPrPt
Alexandria ALEXAlex-ID: agm005677182 · 空间群: P-62m (#189)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC_7266_spg189
Sr4Pt Pr7Pt3 PrPt
2023-06-18 11:51:15.079910
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005677182).
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 agm005677182
data_agm005677182
_cell_length_a 7.96041
_cell_length_b 9.31151
_cell_length_c 9.31151
_cell_angle_alpha 62.90488
_cell_angle_beta 64.69418
_cell_angle_gamma 64.69419
_cell_volume 531.75150
_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
Sr1 Sr 0.16622 0.04331 0.54331 1.00000
Sr2 Sr 0.75285 0.95669 0.45669 1.00000
Sr3 Sr 0.34014 0.75002 0.25002 1.00000
Sr4 Sr 0.34018 0.24998 0.74998 1.00000
Sr5 Sr 0.75331 0.45651 0.95651 1.00000
Sr6 Sr 0.16634 0.54349 0.04348 1.00000
Pr1 Pr 0.00700 0.00000 1.00000 1.00000
Pr2 Pr 0.00700 0.50000 0.50000 1.00000
Pr3 Pr 0.75376 0.37289 0.37264 1.00000
Pr4 Pr 0.49929 0.62711 0.62736 1.00000
Pr5 Pr 0.49929 0.12736 0.12711 1.00000
Pr6 Pr 0.75376 0.87264 0.87289 1.00000
Pt1 Pt 0.75292 0.24994 0.74994 1.00000
Pt2 Pt 0.75280 0.75006 0.25006 1.00000
Pt3 Pt 0.08731 0.16636 0.16639 1.00000
Pt4 Pt 0.42005 0.83364 0.83361 1.00000
Pt5 Pt 0.42005 0.33361 0.33364 1.00000
Pt6 Pt 0.08731 0.66639 0.66636 1.00000
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