V5(GaPd6)2
Alexandria ALEXAlex-ID: agm003370608 · 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
A2B5C12_27_spg12
V3Pd2 GaPd2 VPd2
2022-02-08 13:46:13.064464
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003370608).
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 agm003370608
data_agm003370608
_cell_length_a 5.34568
_cell_length_b 7.67344
_cell_length_c 8.65386
_cell_angle_alpha 107.12062
_cell_angle_beta 90.00000
_cell_angle_gamma 110.38482
_cell_volume 315.91344
_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
V1 V 0.33313 0.66626 0.68005 1.00000
V2 V 0.35520 0.71041 0.15794 1.00000
V3 V 0.00000 0.00000 0.50000 1.00000
V4 V 0.64480 0.28959 0.84206 1.00000
V5 V 0.66687 0.33374 0.31995 1.00000
Ga1 Ga 0.74668 0.00000 0.00000 1.00000
Ga2 Ga 0.25332 1.00000 1.00000 1.00000
Pd1 Pd 0.08329 0.16657 0.27593 1.00000
Pd2 Pd 0.05416 0.61544 0.90204 1.00000
Pd3 Pd 0.56128 0.61544 0.90204 1.00000
Pd4 Pd 0.07887 0.65671 0.41490 1.00000
Pd5 Pd 0.57784 0.65671 0.41490 1.00000
Pd6 Pd 0.49177 0.98353 0.64588 1.00000
Pd7 Pd 0.50823 0.01647 0.35412 1.00000
Pd8 Pd 0.92113 0.34329 0.58510 1.00000
Pd9 Pd 0.42216 0.34329 0.58510 1.00000
Pd10 Pd 0.94584 0.38456 0.09796 1.00000
Pd11 Pd 0.43872 0.38456 0.09796 1.00000
Pd12 Pd 0.91671 0.83343 0.72407 1.00000
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