CaPtAu4
Alexandria ALEXAlex-ID: agm068962178 · 空间群: R3m (#160)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC4_12_spg216
Ca2Pt3Au4 CaAu6 Au
2025-04-15 16:42:40
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm068962178).
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 agm068962178
data_agm068962178
_cell_length_a 5.51906
_cell_length_b 5.51906
_cell_length_c 5.51906
_cell_angle_alpha 59.89618
_cell_angle_beta 120.10382
_cell_angle_gamma 120.10516
_cell_volume 118.59123
_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 0.95865 0.04135 0.87380 1.00000
Pt1 Pt 0.33013 0.66987 0.49983 1.00000
Au1 Au 0.82965 0.66924 0.50191 1.00000
Au2 Au 0.33076 0.17035 0.50191 1.00000
Au3 Au 0.33143 0.66857 0.00231 1.00000
Au4 Au 0.70390 0.29610 0.12861 1.00000
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