TaVPd6
Alexandria ALEXAlex-ID: agm005806747 · 空间群: P4/mmm (#123)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC6_39_spg65
TaPd3 TaPd5 VPd2
2023-07-25 07:15:00.038367
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005806747).
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
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm005806747
data_agm005806747
_cell_length_a 3.92942
_cell_length_b 5.58936
_cell_length_c 5.58936
_cell_angle_alpha 90.00352
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 122.75890
_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 0.50000 0.00000 0.00000 1.00000
V1 V 0.50000 0.50000 0.50000 1.00000
Pd1 Pd 0.00000 0.75153 0.24847 1.00000
Pd2 Pd 0.00000 0.24847 0.75153 1.00000
Pd3 Pd 0.00000 0.75135 0.75135 1.00000
Pd4 Pd 0.00000 0.24865 0.24865 1.00000
Pd5 Pd 0.50000 0.50000 0.00000 1.00000
Pd6 Pd 0.50000 0.00000 0.50000 1.00000
