VPO4
Alexandria ALEXAlex-ID: agm006235293 · 空间群: C2/c (#15)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC4_300_spg2
VPO4
2024-10-23 12:24:13
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006235293).
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 agm006235293
data_agm006235293
_cell_length_a 8.95620
_cell_length_b 8.95620
_cell_length_c 15.75930
_cell_angle_alpha 63.26635
_cell_angle_beta 63.26635
_cell_angle_gamma 33.75334
_cell_volume 619.91900
_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 0.41284 0.81075 0.01826 1.00000
V2 V 0.18925 0.58716 0.48174 1.00000
V3 V 0.58716 0.18925 0.98174 1.00000
V4 V 0.00000 0.50000 0.00000 1.00000
V5 V 0.81075 0.41284 0.51826 1.00000
V6 V 0.67572 0.32428 0.75000 1.00000
V7 V 0.32428 0.67572 0.25000 1.00000
V8 V 0.50000 0.00000 0.50000 1.00000
P1 P 0.49215 0.94884 0.14243 1.00000
P2 P 0.78801 0.22026 0.38352 1.00000
P3 P 0.50785 0.05116 0.85757 1.00000
P4 P 0.22026 0.78801 0.88352 1.00000
P5 P 0.94884 0.49215 0.64243 1.00000
P6 P 0.05116 0.50785 0.35757 1.00000
P7 P 0.21199 0.77974 0.61648 1.00000
P8 P 0.77974 0.21199 0.11648 1.00000
O1 O 0.23290 0.19998 0.93254 1.00000
O2 O 0.70872 0.18268 0.05797 1.00000
O3 O 0.19998 0.23290 0.43254 1.00000
O4 O 0.59233 0.22075 0.44584 1.00000
O5 O 0.69830 0.75768 0.92574 1.00000
O6 O 0.65335 0.44261 0.29593 1.00000
O7 O 0.77925 0.40767 0.05416 1.00000
O8 O 0.92787 0.07076 0.85782 1.00000
O9 O 0.40767 0.77925 0.55416 1.00000
O10 O 0.81732 0.29128 0.44203 1.00000
O11 O 0.58179 0.15501 0.86455 1.00000
O12 O 0.94413 0.47552 0.73980 1.00000
O13 O 0.29128 0.81732 0.94203 1.00000
O14 O 0.07076 0.92787 0.35782 1.00000
O15 O 0.76710 0.80002 0.06746 1.00000
O16 O 0.41821 0.84499 0.13545 1.00000
O17 O 0.47552 0.94413 0.23980 1.00000
O18 O 0.22075 0.59233 0.94584 1.00000
O19 O 0.15501 0.58179 0.36455 1.00000
O20 O 0.05587 0.52448 0.26020 1.00000
O21 O 0.92924 0.07213 0.64218 1.00000
O22 O 0.75768 0.69830 0.42574 1.00000
O23 O 0.07213 0.92924 0.14218 1.00000
O24 O 0.44261 0.65335 0.79593 1.00000
O25 O 0.18268 0.70872 0.55797 1.00000
O26 O 0.80002 0.76710 0.56746 1.00000
O27 O 0.52448 0.05587 0.76020 1.00000
O28 O 0.24232 0.30170 0.57426 1.00000
O29 O 0.30170 0.24232 0.07426 1.00000
O30 O 0.55739 0.34665 0.20407 1.00000
O31 O 0.34665 0.55739 0.70407 1.00000
O32 O 0.84499 0.41821 0.63545 1.00000
