ThPd2Pt3
Alexandria ALEXAlex-ID: agm005679997 · 空间群: Cmcm (#63)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3_678_spg63
ThPd5 ThPdPt4
2023-08-29 19:14:58.994027
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005679997).
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 agm005679997
data_agm005679997
_cell_length_a 5.42513
_cell_length_b 7.63999
_cell_length_c 7.63998
_cell_angle_alpha 135.54141
_cell_angle_beta 90.02440
_cell_angle_gamma 90.00855
_cell_volume 221.78776
_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
Th1 Th 0.25004 0.34441 0.65559 1.00000
Th2 Th 0.74996 0.65559 0.34441 1.00000
Pd1 Pd 0.99976 0.23229 0.23232 1.00000
Pd2 Pd 0.49976 0.23233 0.23229 1.00000
Pd3 Pd 0.00024 0.76771 0.76768 1.00000
Pd4 Pd 0.50024 0.76767 0.76771 1.00000
Pt1 Pt 0.74998 0.16019 0.83981 1.00000
Pt2 Pt 0.74977 0.08648 0.42242 1.00000
Pt3 Pt 0.24967 0.42242 0.08648 1.00000
Pt4 Pt 0.75033 0.57758 0.91352 1.00000
Pt5 Pt 0.25023 0.91352 0.57758 1.00000
Pt6 Pt 0.25002 0.83981 0.16019 1.00000
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