Pa3GaCo5
Alexandria ALEXAlex-ID: agm003565645 · 空间群: P6_3/mcm (#193)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3C5_128_spg193
Pa2GaCo2 Pa3Co5 Pa3(GaCo3)2
2022-03-24 20:15:50.603773
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003565645).
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 agm003565645
data_agm003565645
_cell_length_a 5.46469
_cell_length_b 7.83240
_cell_length_c 7.83240
_cell_angle_alpha 120.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 290.32654
_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
Pa1 Pa 0.75000 0.35640 0.00000 1.00000
Pa2 Pa 0.75000 0.64360 0.64360 1.00000
Pa3 Pa 0.75000 0.00000 0.35640 1.00000
Pa4 Pa 0.25000 0.64360 0.00000 1.00000
Pa5 Pa 0.25000 0.35640 0.35640 1.00000
Pa6 Pa 0.25000 0.00000 0.64360 1.00000
Ga1 Ga 0.00000 0.00000 0.00000 1.00000
Ga2 Ga 0.50000 0.00000 0.00000 1.00000
Co1 Co 0.00000 0.33333 0.66667 1.00000
Co2 Co 0.50000 0.66667 0.33333 1.00000
Co3 Co 0.00000 0.66667 0.33333 1.00000
Co4 Co 0.50000 0.33333 0.66667 1.00000
Co5 Co 0.75000 0.69445 0.00000 1.00000
Co6 Co 0.75000 0.30555 0.30555 1.00000
Co7 Co 0.75000 0.00000 0.69445 1.00000
Co8 Co 0.25000 0.30555 0.00000 1.00000
Co9 Co 0.25000 0.69445 0.69445 1.00000
Co10 Co 0.25000 0.00000 0.30555 1.00000
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