Ca2Al2AgPt5
Alexandria ALEXAlex-ID: agm005131925 · 空间群: P4/mbm (#127)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C2D5_6_spg127
Ca2AlPt3 CaPt2 Ag AlPt
2022-07-14 08:41:50.647883
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005131925).
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 agm005131925
data_agm005131925
_cell_length_a 3.71591
_cell_length_b 9.79818
_cell_length_c 9.79818
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 356.74319
_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 0.00000 0.67633 0.17633 1.00000
Ca2 Ca 0.00000 0.32367 0.82367 1.00000
Ca3 Ca 0.00000 0.17633 0.32367 1.00000
Ca4 Ca 0.00000 0.82367 0.67633 1.00000
Al1 Al 0.00000 0.12298 0.62298 1.00000
Al2 Al 0.00000 0.87702 0.37702 1.00000
Al3 Al 0.00000 0.62298 0.87702 1.00000
Al4 Al 0.00000 0.37702 0.12298 1.00000
Ag1 Ag 0.00000 0.00000 0.00000 1.00000
Ag2 Ag 0.00000 0.50000 0.50000 1.00000
Pt1 Pt 0.50000 0.20926 0.06669 1.00000
Pt2 Pt 0.50000 0.79074 0.93331 1.00000
Pt3 Pt 0.50000 0.06669 0.79074 1.00000
Pt4 Pt 0.50000 0.70926 0.43331 1.00000
Pt5 Pt 0.50000 0.93331 0.20926 1.00000
Pt6 Pt 0.50000 0.29074 0.56669 1.00000
Pt7 Pt 0.50000 0.56669 0.70926 1.00000
Pt8 Pt 0.50000 0.43331 0.29074 1.00000
Pt9 Pt 0.50000 0.50000 0.00000 1.00000
Pt10 Pt 0.50000 0.00000 0.50000 1.00000
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