V5B3
Alexandria ALEXAlex-ID: agm005254953 · 空间群: I4/mcm (#140)
基础信息
组成
能量与稳定性
电子结构
其他信息
A3B5_8_spg140
V3B2 V
2023-05-07 00:30:51.946341
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005254953).
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 agm005254953
data_agm005254953
_cell_length_a 6.52707
_cell_length_b 6.52707
_cell_length_c 6.52707
_cell_angle_alpha 128.82295
_cell_angle_beta 128.82295
_cell_angle_gamma 75.29562
_cell_volume 164.28429
_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 0.50000 0.50000 0.00000 1.00000
V2 V 0.00000 0.00000 0.00000 1.00000
V3 V 0.53006 0.03006 0.84736 1.00000
V4 V 0.18270 0.68270 0.15264 1.00000
V5 V 0.03006 0.18270 0.50000 1.00000
V6 V 0.68270 0.53006 0.50000 1.00000
V7 V 0.46994 0.96994 0.15264 1.00000
V8 V 0.81730 0.31730 0.84736 1.00000
V9 V 0.96994 0.81730 0.50000 1.00000
V10 V 0.31730 0.46994 0.50000 1.00000
B1 B 0.25000 0.25000 0.00000 1.00000
B2 B 0.75000 0.75000 0.00000 1.00000
B3 B 0.11381 0.61381 0.72762 1.00000
B4 B 0.88619 0.38619 0.27238 1.00000
B5 B 0.61381 0.88619 0.50000 1.00000
B6 B 0.38619 0.11381 0.50000 1.00000
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