V(SO3)3

Alexandria ALEX

Alex-ID: agm005996442 · 空间群: Cc (#9)

Alexandria Database API

基础信息

化学式

V(SO3)3

Alex-ID

agm005996442

元素数

位点数

空间群

Cc (#9)

晶系

monoclinic

体积

385.52

Å³

晶胞参数 a

6.7045

晶胞参数 b

7.6476

晶胞参数 c

9.1310

α 角

72.89

β 角

68.37

γ 角

63.77

组成

元素组成（原子分数）

组成信息

化学式

V(SO3)3

2.00 · 7.7%

6.00 · 23.1%

18.00 · 69.2%

能量与稳定性

凸包上方能量

0.0991

eV/atom

形成能

-1.9437

eV/atom

校正后总能量

-182.7861

原始总能量

-162.8001

电子结构

间接带隙

0.8506

直接带隙

0.8706

费米能级态密度

-0.1532

总磁矩

6.0000

μB

其他信息

原型 ID

AB3C9_395_spg9

分解产物

V2(SO4)3 SO2

计算时间

2023-08-10 09:36:36.741020

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: agm005996442).

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 agm005996442
data_agm005996442
_cell_length_a     6.70452
_cell_length_b     7.64760
_cell_length_c     9.13097
_cell_angle_alpha  72.89297
_cell_angle_beta   68.36825
_cell_angle_gamma  63.76948
_cell_volume       385.52406
_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 0.04386 0.49664 0.99716 1.00000
  V2 V 0.46418 0.99502 0.49791 1.00000
  S1 S 0.62790 0.59788 0.80020 1.00000
  S2 S 0.97541 0.10052 0.30115 1.00000
  S3 S 0.99185 0.96790 0.79560 1.00000
  S4 S 0.24426 0.46735 0.29654 1.00000
  S5 S 0.54132 0.22600 0.73297 1.00000
  S6 S 0.49677 0.72651 0.23449 1.00000
  O1 O 0.32820 0.25174 0.33825 1.00000
  O2 O 0.08446 0.75237 0.83812 1.00000
  O3 O 0.37979 0.29050 0.88391 1.00000
  O4 O 0.44831 0.78830 0.38519 1.00000
  O5 O 0.11513 0.02608 0.63109 1.00000
  O6 O 0.22637 0.52625 0.13228 1.00000
  O7 O 0.73877 0.68153 0.14261 1.00000
  O8 O 0.43192 0.17887 0.64602 1.00000
  O9 O 0.78867 0.02670 0.35417 1.00000
  O10 O 0.83563 0.52746 0.85320 1.00000
  O11 O 0.61958 0.75466 0.66135 1.00000
  O12 O 0.96431 0.25558 0.16140 1.00000
  O13 O 0.47949 0.50704 0.28349 1.00000
  O14 O 0.73034 0.00635 0.78274 1.00000
  O15 O 0.67006 0.35121 0.63749 1.00000
  O16 O 0.33200 0.85379 0.14317 1.00000
  O17 O 0.95036 0.08024 0.91180 1.00000
  O18 O 0.05572 0.57851 0.41338 1.00000

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