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V(SO3)2

Alexandria ALEX

Alex-ID: agm005686449 · 空间群: C2/c (#15)

基础信息

化学式
V(SO3)2
Alex-ID
agm005686449
元素数
3
位点数
18
空间群
C2/c (#15)
晶系
monoclinic
体积
290.30
ų
晶胞参数 a
10.5586
Å
晶胞参数 b
5.5374
Å
晶胞参数 c
5.5374
Å
α 角
88.61
°
β 角
71.55
°
γ 角
71.55
°

组成

元素组成(原子分数)
组成信息
化学式
V(SO3)2
V
2.00 · 11.1%
S
4.00 · 22.2%
O
12.00 · 66.7%

能量与稳定性

凸包上方能量
0.2169
eV/atom
形成能
-1.8911
eV/atom
校正后总能量
-128.2853
eV
原始总能量
-113.8400
eV

电子结构

间接带隙
1.3337
eV
直接带隙
1.3337
eV
费米能级态密度
-0.0009
总磁矩
1.9838
μB

其他信息

原型 ID

AB2C6_3058_spg15

分解产物

VS4 V2(SO4)3 S8O

计算时间

2023-07-09 03:17:33.230944

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: agm005686449).

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
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm005686449
data_agm005686449
_cell_length_a     10.55856
_cell_length_b     5.53741
_cell_length_c     5.53741
_cell_angle_alpha  88.61359
_cell_angle_beta   71.55227
_cell_angle_gamma  71.55228
_cell_volume       290.29783
_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 0.25000 0.06139 0.93861 1.00000
  V2 V 0.75000 0.93861 0.06139 1.00000
  S1 S 0.28378 0.60818 0.74915 1.00000
  S2 S 0.21622 0.25085 0.39182 1.00000
  S3 S 0.71622 0.39182 0.25085 1.00000
  S4 S 0.78378 0.74915 0.60818 1.00000
  O1 O 0.39448 0.74613 0.75340 1.00000
  O2 O 0.10552 0.24660 0.25387 1.00000
  O3 O 0.60552 0.25387 0.24660 1.00000
  O4 O 0.89448 0.75340 0.74613 1.00000
  O5 O 0.83380 0.84580 0.34356 1.00000
  O6 O 0.66620 0.65644 0.15420 1.00000
  O7 O 0.16620 0.15420 0.65644 1.00000
  O8 O 0.33380 0.34356 0.84580 1.00000
  O9 O 0.16296 0.78342 0.97994 1.00000
  O10 O 0.33704 0.02006 0.21658 1.00000
  O11 O 0.83704 0.21658 0.02006 1.00000
  O12 O 0.66296 0.97994 0.78342 1.00000
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