Ta2CoPt6
Alexandria ALEXAlex-ID: agm005671894 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C6_734_spg12
TaPt3 Co
2023-07-06 22:04:57.395453
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005671894).
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 agm005671894
data_agm005671894
_cell_length_a 3.88390
_cell_length_b 6.30404
_cell_length_c 6.30973
_cell_angle_alpha 107.59546
_cell_angle_beta 107.92493
_cell_angle_gamma 89.99999
_cell_volume 139.37419
_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
Ta1 Ta 0.94329 0.18477 0.88658 1.00000
Ta2 Ta 0.05671 0.81523 0.11342 1.00000
Co1 Co 0.50000 0.50000 0.00000 1.00000
Pt1 Pt 0.39820 0.83043 0.79639 1.00000
Pt2 Pt 0.60180 0.16957 0.20361 1.00000
Pt3 Pt 0.71582 0.83505 0.43164 1.00000
Pt4 Pt 0.16118 0.50373 0.32236 1.00000
Pt5 Pt 0.28418 0.16495 0.56836 1.00000
Pt6 Pt 0.83882 0.49627 0.67764 1.00000
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