Pa2Al3V
Alexandria ALEXAlex-ID: agm034389693 · 空间群: P6_3/mmc (#194)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3_631_spg194
Pa2Al3V
2024-10-02 15:42:53.281214
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm034389693).
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 agm034389693
data_agm034389693
_cell_length_a 5.32279
_cell_length_b 5.32279
_cell_length_c 9.26962
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 227.44205
_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 0.66667 0.33333 0.45847 1.00000
Pa2 Pa 0.33333 0.66667 0.54153 1.00000
Pa3 Pa 0.33333 0.66667 0.95847 1.00000
Pa4 Pa 0.66667 0.33333 0.04153 1.00000
Al1 Al 0.16524 0.33048 0.25000 1.00000
Al2 Al 0.33048 0.16524 0.75000 1.00000
Al3 Al 0.83476 0.66952 0.75000 1.00000
Al4 Al 0.16524 0.83476 0.25000 1.00000
Al5 Al 0.83476 0.16524 0.75000 1.00000
Al6 Al 0.66952 0.83476 0.25000 1.00000
V1 V 0.00000 0.00000 0.50000 1.00000
V2 V 0.00000 0.00000 0.00000 1.00000
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