PaV3O9

Alexandria ALEX

Alex-ID: agm005998919 · 空间群: Cc (#9)

Alexandria Database API

基础信息

化学式

PaV3O9

Alex-ID

agm005998919

元素数

位点数

空间群

Cc (#9)

晶系

monoclinic

体积

510.12

Å³

晶胞参数 a

7.4273

晶胞参数 b

8.5552

晶胞参数 c

9.7291

α 角

73.90

β 角

67.56

γ 角

64.27

组成

元素组成（原子分数）

组成信息

化学式

PaV3O9

2.00 · 7.7%

6.00 · 23.1%

18.00 · 69.2%

能量与稳定性

凸包上方能量

0.0596

eV/atom

形成能

-2.8247

eV/atom

校正后总能量

-236.3991

原始总能量

-213.6659

电子结构

间接带隙

1.1147

直接带隙

1.1340

费米能级态密度

-0.0156

总磁矩

4.0000

μB

其他信息

原型 ID

AB3C9_33_spg9

分解产物

VO2 PaVO5

计算时间

2023-08-10 10:07:32.842145

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: agm005998919).

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

加载 3D 结构...

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 agm005998919
data_agm005998919
_cell_length_a     7.42732
_cell_length_b     8.55524
_cell_length_c     9.72915
_cell_angle_alpha  73.89922
_cell_angle_beta   67.56066
_cell_angle_gamma  64.27318
_cell_volume       510.11729
_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 0.99475 0.49728 0.99610 1.00000
  Pa2 Pa 0.51188 0.99728 0.49610 1.00000
  V1 V 0.80002 0.54728 0.66121 1.00000
  V2 V 0.99149 0.04728 0.16121 1.00000
  V3 V 0.02408 0.94471 0.81668 1.00000
  V4 V 0.21454 0.44471 0.31668 1.00000
  V5 V 0.55063 0.25159 0.74890 1.00000
  V6 V 0.44888 0.75159 0.24890 1.00000
  O1 O 0.36475 0.21885 0.35041 1.00000
  O2 O 0.06600 0.71885 0.85041 1.00000
  O3 O 0.31186 0.31029 0.88985 1.00000
  O4 O 0.48800 0.81029 0.38985 1.00000
  O5 O 0.20060 0.01863 0.66045 1.00000
  O6 O 0.12032 0.51863 0.16045 1.00000
  O7 O 0.68458 0.68667 0.10638 1.00000
  O8 O 0.52237 0.18667 0.60638 1.00000
  O9 O 0.80851 0.98970 0.32764 1.00000
  O10 O 0.87415 0.48970 0.82764 1.00000
  O11 O 0.65594 0.78443 0.63646 1.00000
  O12 O 0.92318 0.28443 0.13646 1.00000
  O13 O 0.35999 0.57819 0.31452 1.00000
  O14 O 0.74730 0.07819 0.81452 1.00000
  O15 O 0.62473 0.43264 0.68158 1.00000
  O16 O 0.26105 0.93264 0.18158 1.00000
  O17 O 0.01929 0.99727 0.98766 1.00000
  O18 O 0.99578 0.49727 0.48766 1.00000

获取直接链接