AlV(WO4)2

Alexandria ALEX

Alex-ID: agm003229751 · 空间群: P2/c (#13)

Alexandria Database API

基础信息

化学式

AlV(WO4)2

Alex-ID

agm003229751

元素数

位点数

空间群

P2/c (#13)

晶系

monoclinic

体积

262.68

Å³

晶胞参数 a

5.1422

晶胞参数 b

5.5476

晶胞参数 c

9.2084

α 角

90.00

β 角

90.28

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

AlV(WO4)2

2.00 · 8.3%

4.00 · 16.7%

16.00 · 66.7%

能量与稳定性

凸包上方能量

0.0222

eV/atom

形成能

-2.4652

eV/atom

校正后总能量

-216.0372

原始总能量

-184.0326

电子结构

间接带隙

1.6988

直接带隙

1.6988

费米能级态密度

0.0000

总磁矩

8.0000

μB

其他信息

原型 ID

ABC2D8_36_spg13

分解产物

V2WO6 WO3 Al2O3 WO2

计算时间

2021-12-11 10:02:35.899206

引用参考

Alexandria 官方页面

https://alexandria.icams.rub.de/

参考引用

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003229751).

文献引用

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

BibTeX

@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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样式: Ball & Stick | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm003229751
data_agm003229751
_cell_length_a     5.14224
_cell_length_b     5.54757
_cell_length_c     9.20835
_cell_angle_alpha  89.99950
_cell_angle_beta   90.28011
_cell_angle_gamma  90.00012
_cell_volume       262.68307
_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
  Al1 Al 0.25000 0.65651 0.25000 1.00000
  Al2 Al 0.75000 0.34350 0.75000 1.00000
  V1 V 0.75000 0.35908 0.25000 1.00000
  V2 V 0.25000 0.64091 0.75000 1.00000
  W1 W 0.75232 0.83475 0.49941 1.00000
  W2 W 0.74769 0.83476 0.00059 1.00000
  W3 W 0.24760 0.16526 0.50057 1.00000
  W4 W 0.25239 0.16526 0.99943 1.00000
  O1 O 0.39784 0.38585 0.13434 1.00000
  O2 O 0.10215 0.38585 0.36566 1.00000
  O3 O 0.60220 0.61417 0.86567 1.00000
  O4 O 0.89780 0.61416 0.63432 1.00000
  O5 O 0.40753 0.87820 0.60906 1.00000
  O6 O 0.09247 0.87822 0.89093 1.00000
  O7 O 0.59236 0.12176 0.39090 1.00000
  O8 O 0.90765 0.12176 0.10911 1.00000
  O9 O 0.93297 0.62701 0.14271 1.00000
  O10 O 0.56703 0.62701 0.35729 1.00000
  O11 O 0.06708 0.37296 0.85729 1.00000
  O12 O 0.43292 0.37296 0.64271 1.00000
  O13 O 0.41747 0.87835 0.11815 1.00000
  O14 O 0.58263 0.12169 0.88189 1.00000
  O15 O 0.08252 0.87835 0.38185 1.00000
  O16 O 0.91737 0.12168 0.61812 1.00000

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