V3SnO9

Alexandria ALEX

Alex-ID: agm005995090 · 空间群: Cc (#9)

Alexandria Database API

基础信息

化学式

V3SnO9

Alex-ID

agm005995090

元素数

位点数

空间群

Cc (#9)

晶系

monoclinic

体积

448.36

Å³

晶胞参数 a

7.2234

晶胞参数 b

8.1824

晶胞参数 c

9.2563

α 角

73.93

β 角

67.03

γ 角

63.81

组成

元素组成（原子分数）

组成信息

化学式

V3SnO9

6.00 · 23.1%

2.00 · 7.7%

18.00 · 69.2%

能量与稳定性

凸包上方能量

0.0337

eV/atom

形成能

-2.2759

eV/atom

校正后总能量

-211.1372

原始总能量

-188.4040

电子结构

间接带隙

1.2192

直接带隙

1.3325

费米能级态密度

-0.0048

总磁矩

2.0000

μB

其他信息

原型 ID

AB3C9_33_spg9

分解产物

V2SnO7 VO2

计算时间

2023-08-10 09:14:14.823392

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: agm005995090).

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 agm005995090
data_agm005995090
_cell_length_a     7.22339
_cell_length_b     8.18243
_cell_length_c     9.25626
_cell_angle_alpha  73.92846
_cell_angle_beta   67.03372
_cell_angle_gamma  63.80696
_cell_volume       448.36087
_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 0.78295 0.56531 0.67976 1.00000
  V2 V 0.97199 0.06531 0.17976 1.00000
  V3 V 0.01698 0.94375 0.81952 1.00000
  V4 V 0.21975 0.44375 0.31952 1.00000
  V5 V 0.54162 0.24860 0.74093 1.00000
  V6 V 0.46885 0.74860 0.24093 1.00000
  Sn1 Sn 0.00782 0.50086 0.99584 1.00000
  Sn2 Sn 0.49548 0.00086 0.49584 1.00000
  O1 O 0.35285 0.20840 0.33761 1.00000
  O2 O 0.10114 0.70840 0.83761 1.00000
  O3 O 0.30800 0.30534 0.89930 1.00000
  O4 O 0.48735 0.80534 0.39930 1.00000
  O5 O 0.18845 0.02380 0.65714 1.00000
  O6 O 0.13061 0.52380 0.15714 1.00000
  O7 O 0.71210 0.70416 0.08999 1.00000
  O8 O 0.49374 0.20416 0.58999 1.00000
  O9 O 0.79895 0.97479 0.33595 1.00000
  O10 O 0.89031 0.47479 0.83595 1.00000
  O11 O 0.62933 0.79926 0.65590 1.00000
  O12 O 0.91551 0.29926 0.15590 1.00000
  O13 O 0.40287 0.54912 0.30067 1.00000
  O14 O 0.74733 0.04912 0.80067 1.00000
  O15 O 0.63433 0.42638 0.67560 1.00000
  O16 O 0.26369 0.92638 0.17560 1.00000
  O17 O 0.99626 0.00772 0.98962 1.00000
  O18 O 0.00640 0.50772 0.48962 1.00000

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