VZnP2O7
Alexandria ALEXAlex-ID: agm005232679 · 空间群: P-1 (#2)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D7_185_spg2
VPO4 Zn2P2O7 VP
2024-10-09 20:09:55
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005232679).
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 agm005232679
data_agm005232679
_cell_length_a 6.64492
_cell_length_b 6.66724
_cell_length_c 12.23554
_cell_angle_alpha 95.86609
_cell_angle_beta 84.25471
_cell_angle_gamma 80.68341
_cell_volume 528.35277
_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 0.66551 0.99325 0.88345 1.00000
V2 V 0.33449 0.50675 0.61655 1.00000
V3 V 0.66551 0.49326 0.38346 1.00000
V4 V 0.33450 0.00674 0.11654 1.00000
Zn1 Zn 0.80902 0.41191 0.05182 1.00000
Zn2 Zn 0.80902 0.91191 0.55182 1.00000
Zn3 Zn 0.19098 0.08809 0.44818 1.00000
Zn4 Zn 0.19098 0.58809 0.94818 1.00000
P1 P 0.15414 0.60090 0.38539 1.00000
P2 P 0.15413 0.10089 0.88539 1.00000
P3 P 0.84587 0.89910 0.11461 1.00000
P4 P 0.84587 0.39911 0.61461 1.00000
P5 P 0.61644 0.98649 0.33889 1.00000
P6 P 0.61642 0.48650 0.83890 1.00000
P7 P 0.38356 0.51351 0.16111 1.00000
P8 P 0.38358 0.01350 0.66110 1.00000
O1 O 0.75037 0.84756 0.23254 1.00000
O2 O 0.75037 0.34754 0.73254 1.00000
O3 O 0.24963 0.65244 0.26746 1.00000
O4 O 0.24963 0.15246 0.76746 1.00000
O5 O 0.99529 0.46479 0.37189 1.00000
O6 O 0.99529 0.96479 0.87187 1.00000
O7 O 0.00471 0.03520 0.12811 1.00000
O8 O 0.00471 0.53521 0.62813 1.00000
O9 O 0.60941 0.46877 0.19003 1.00000
O10 O 0.60942 0.96877 0.69003 1.00000
O11 O 0.39060 0.03123 0.30997 1.00000
O12 O 0.39057 0.53123 0.80997 1.00000
O13 O 0.36630 0.66599 0.07310 1.00000
O14 O 0.36631 0.16600 0.57309 1.00000
O15 O 0.63370 0.83401 0.42690 1.00000
O16 O 0.63369 0.33400 0.92691 1.00000
O17 O 0.93505 0.67948 0.05650 1.00000
O18 O 0.93506 0.17948 0.55651 1.00000
O19 O 0.06495 0.82051 0.44350 1.00000
O20 O 0.06494 0.32052 0.94349 1.00000
O21 O 0.66035 0.00051 0.06216 1.00000
O22 O 0.66033 0.50052 0.56217 1.00000
O23 O 0.33965 0.49949 0.43784 1.00000
O24 O 0.33967 0.99948 0.93783 1.00000
O25 O 0.28954 0.32801 0.13413 1.00000
O26 O 0.28953 0.82800 0.63413 1.00000
O27 O 0.71046 0.17199 0.36587 1.00000
O28 O 0.71046 0.67200 0.86587 1.00000
