CaPa2Pt3
Alexandria ALEXAlex-ID: agm005802674 · 空间群: Imma (#74)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3_937_spg74
CaPaPt2 PaPt
2023-08-07 09:16:13.272756
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005802674).
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 agm005802674
data_agm005802674
_cell_length_a 4.66014
_cell_length_b 8.86622
_cell_length_c 8.86622
_cell_angle_alpha 121.10280
_cell_angle_beta 105.23674
_cell_angle_gamma 105.23669
_cell_volume 265.09352
_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
Ca1 Ca 0.25000 0.42648 0.57352 1.00000
Ca2 Ca 0.75000 0.57352 0.42648 1.00000
Pa1 Pa 0.25000 0.06189 0.93811 1.00000
Pa2 Pa 0.25000 0.74147 0.25853 1.00000
Pa3 Pa 0.75000 0.93811 0.06189 1.00000
Pa4 Pa 0.75000 0.25853 0.74147 1.00000
Pt1 Pt 0.53044 0.88958 0.67116 1.00000
Pt2 Pt 0.03044 0.67116 0.88958 1.00000
Pt3 Pt 0.50000 0.50000 0.00000 1.00000
Pt4 Pt 0.46956 0.11042 0.32884 1.00000
Pt5 Pt 0.00000 0.00000 0.50000 1.00000
Pt6 Pt 0.96956 0.32884 0.11042 1.00000
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