PaV2O6
Alexandria ALEXAlex-ID: agm005648864 · 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
AB2C6_4_spg162
Pa2O5 PaVO5 V3O5
2023-07-09 02:43:32.792947
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005648864).
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 agm005648864
data_agm005648864
_cell_length_a 4.83008
_cell_length_b 5.14322
_cell_length_c 5.14326
_cell_angle_alpha 121.38652
_cell_angle_beta 89.91744
_cell_angle_gamma 89.91811
_cell_volume 109.07321
_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 0.00000 0.00000 0.00000 1.00000
V1 V 0.50000 0.66687 0.33312 1.00000
V2 V 0.50000 0.33313 0.66688 1.00000
O1 O 0.72602 0.65205 0.65206 1.00000
O2 O 0.27225 0.65226 0.99503 1.00000
O3 O 0.27225 0.99503 0.65226 1.00000
O4 O 0.72775 0.34774 0.00497 1.00000
O5 O 0.27398 0.34795 0.34794 1.00000
O6 O 0.72775 0.00497 0.34774 1.00000
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