CuB5Pt8
Alexandria ALEXAlex-ID: agm006114655 · 空间群: Cm (#8)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB5C8_114_spg8
Cu3B5Pt9 BPt2 B
2023-08-11 03:17:46.238707
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006114655).
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 agm006114655
data_agm006114655
_cell_length_a 3.05475
_cell_length_b 7.43044
_cell_length_c 10.62093
_cell_angle_alpha 129.95715
_cell_angle_beta 98.26827
_cell_angle_gamma 90.00000
_cell_volume 181.50900
_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
Cu1 Cu 0.59956 0.53193 0.19912 1.00000
B1 B 0.25535 0.67517 0.51069 1.00000
B2 B 0.72325 0.38027 0.44650 1.00000
B3 B 0.35626 0.22025 0.71252 1.00000
B4 B 0.66150 0.90646 0.32299 1.00000
B5 B 0.99061 0.87702 0.98121 1.00000
Pt1 Pt 0.24439 0.19957 0.48878 1.00000
Pt2 Pt 0.76539 0.91548 0.53078 1.00000
Pt3 Pt 0.14009 0.31430 0.28019 1.00000
Pt4 Pt 0.83832 0.72177 0.67663 1.00000
Pt5 Pt 0.07307 0.78769 0.14614 1.00000
Pt6 Pt 0.94084 0.29847 0.88169 1.00000
Pt7 Pt 0.42238 0.59903 0.84475 1.00000
Pt8 Pt 0.48900 0.07257 0.97800 1.00000
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