V3AsO9

Alexandria ALEX

Alex-ID: agm005997757 · 空间群: Cc (#9)

Alexandria Database API

基础信息

化学式

V3AsO9

Alex-ID

agm005997757

元素数

位点数

空间群

Cc (#9)

晶系

monoclinic

体积

504.82

Å³

晶胞参数 a

7.5658

晶胞参数 b

8.4294

晶胞参数 c

9.7069

α 角

73.39

β 角

67.06

γ 角

63.34

组成

元素组成（原子分数）

组成信息

化学式

V3AsO9

6.00 · 23.1%

2.00 · 7.7%

18.00 · 69.2%

能量与稳定性

凸包上方能量

0.0237

eV/atom

形成能

-2.1724

eV/atom

校正后总能量

-209.7410

原始总能量

-187.0078

电子结构

间接带隙

2.2955

直接带隙

2.2955

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB3C9_33_spg9

分解产物

VAs2O7 V4O9 VAsO4

计算时间

2023-08-10 13:10:01.492456

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: agm005997757).

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 agm005997757
data_agm005997757
_cell_length_a     7.56577
_cell_length_b     8.42939
_cell_length_c     9.70694
_cell_angle_alpha  73.38763
_cell_angle_beta   67.06357
_cell_angle_gamma  63.33502
_cell_volume       504.82450
_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 0.73908 0.56144 0.66035 1.00000
  V2 V 0.03914 0.06144 0.16035 1.00000
  V3 V 0.04448 0.97188 0.82006 1.00000
  V4 V 0.16357 0.47188 0.32006 1.00000
  V5 V 0.56593 0.22188 0.74285 1.00000
  V6 V 0.46934 0.72188 0.24285 1.00000
  As1 As 0.98391 0.49459 0.03772 1.00000
  As2 As 0.48379 0.99459 0.53772 1.00000
  O1 O 0.27723 0.25509 0.33424 1.00000
  O2 O 0.13343 0.75509 0.83424 1.00000
  O3 O 0.36347 0.24419 0.89263 1.00000
  O4 O 0.49971 0.74419 0.39263 1.00000
  O5 O 0.21540 0.05566 0.66359 1.00000
  O6 O 0.06536 0.55566 0.16359 1.00000
  O7 O 0.71102 0.64576 0.10105 1.00000
  O8 O 0.54217 0.14576 0.60105 1.00000
  O9 O 0.88471 0.98249 0.30319 1.00000
  O10 O 0.82961 0.48249 0.80319 1.00000
  O11 O 0.58917 0.79602 0.66614 1.00000
  O12 O 0.94868 0.29602 0.16614 1.00000
  O13 O 0.34936 0.56355 0.29516 1.00000
  O14 O 0.79193 0.06355 0.79516 1.00000
  O15 O 0.59587 0.43367 0.67075 1.00000
  O16 O 0.29971 0.93367 0.17075 1.00000
  O17 O 0.02473 0.03128 0.99012 1.00000
  O18 O 0.95387 0.53128 0.49012 1.00000

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