V2WSe6

Alexandria ALEX

Alex-ID: agm005756478 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

V2WSe6

Alex-ID

agm005756478

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

199.04

Å³

晶胞参数 a

3.3270

晶胞参数 b

7.8750

晶胞参数 c

8.5830

α 角

115.03

β 角

101.18

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

V2WSe6

2.00 · 22.2%

1.00 · 11.1%

6.00 · 66.7%

能量与稳定性

凸包上方能量

0.0590

eV/atom

形成能

-0.5990

eV/atom

校正后总能量

-57.5246

原始总能量

-57.5246

电子结构

间接带隙

0.0000

直接带隙

0.0101

费米能级态密度

4.1448

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C6_2855_spg12

分解产物

V2WSe6

计算时间

2023-07-09 20:22:55.600883

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: agm005756478).

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 agm005756478
data_agm005756478
_cell_length_a     3.32704
_cell_length_b     7.87501
_cell_length_c     8.58297
_cell_angle_alpha  115.03214
_cell_angle_beta   101.17560
_cell_angle_gamma  90.00000
_cell_volume       199.03950
_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 0.85239 0.71520 0.70478 1.00000
  V2 V 0.14761 0.28480 0.29522 1.00000
  W1 W 0.50000 0.00000 0.00000 1.00000
  Se1 Se 0.33301 0.92197 0.66602 1.00000
  Se2 Se 0.99910 0.24924 0.99819 1.00000
  Se3 Se 0.68008 0.54877 0.36017 1.00000
  Se4 Se 0.00090 0.75076 0.00181 1.00000
  Se5 Se 0.66699 0.07803 0.33398 1.00000
  Se6 Se 0.31992 0.45123 0.63983 1.00000

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