V2AsO6
Alexandria ALEXAlex-ID: agm005259681 · 空间群: P2_12_12_1 (#19)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C6_6052_spg19
V2AsO6
2024-10-09 22:33:11
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005259681).
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 agm005259681
data_agm005259681
_cell_length_a 4.83530
_cell_length_b 9.03425
_cell_length_c 9.65831
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 421.90641
_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 0.10161 0.66681 0.89078 1.00000
V2 V 0.39839 0.33319 0.39078 1.00000
V3 V 0.60161 0.83319 0.10922 1.00000
V4 V 0.89839 0.16681 0.60922 1.00000
V5 V 0.11244 0.00699 0.90655 1.00000
V6 V 0.38756 0.99301 0.40655 1.00000
V7 V 0.61244 0.49301 0.09345 1.00000
V8 V 0.88756 0.50699 0.59345 1.00000
As1 As 0.88589 0.15899 0.19353 1.00000
As2 As 0.61411 0.84101 0.69353 1.00000
As3 As 0.38589 0.34101 0.80647 1.00000
As4 As 0.11411 0.65899 0.30647 1.00000
O1 O 0.91852 0.15482 0.01853 1.00000
O2 O 0.58148 0.84518 0.51853 1.00000
O3 O 0.41852 0.34518 0.98147 1.00000
O4 O 0.08148 0.65482 0.48147 1.00000
O5 O 0.71040 0.32240 0.23433 1.00000
O6 O 0.78960 0.67760 0.73433 1.00000
O7 O 0.21040 0.17760 0.76567 1.00000
O8 O 0.28960 0.82240 0.26567 1.00000
O9 O 0.71238 0.00135 0.25023 1.00000
O10 O 0.78762 0.99865 0.75023 1.00000
O11 O 0.21238 0.49865 0.74977 1.00000
O12 O 0.28762 0.50135 0.24977 1.00000
O13 O 0.20539 0.16269 0.27537 1.00000
O14 O 0.29461 0.83731 0.77537 1.00000
O15 O 0.70539 0.33731 0.72463 1.00000
O16 O 0.79461 0.66269 0.22463 1.00000
O17 O 0.41298 0.66155 0.01784 1.00000
O18 O 0.08702 0.33845 0.51784 1.00000
O19 O 0.91298 0.83845 0.98216 1.00000
O20 O 0.58702 0.16155 0.48216 1.00000
O21 O 0.39561 0.98708 0.00801 1.00000
O22 O 0.10439 0.01292 0.50801 1.00000
O23 O 0.89561 0.51292 0.99199 1.00000
O24 O 0.60439 0.48708 0.49199 1.00000
