Sr2V3O9

Alexandria ALEX

Alex-ID: agm005607221 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

Sr2V3O9

Alex-ID

agm005607221

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

401.63

Å³

晶胞参数 a

7.6990

晶胞参数 b

8.0881

晶胞参数 c

8.0881

α 角

117.66

β 角

103.02

γ 角

103.02

组成

元素组成（原子分数）

组成信息

化学式

Sr2V3O9

4.00 · 14.3%

6.00 · 21.4%

18.00 · 64.3%

能量与稳定性

凸包上方能量

0.1768

eV/atom

形成能

-2.6436

eV/atom

校正后总能量

-224.7368

原始总能量

-202.0036

电子结构

间接带隙

0.9812

直接带隙

0.9812

费米能级态密度

-0.0958

总磁矩

0.0000

μB

其他信息

原型 ID

A2B3C9_29_spg12

分解产物

VO2 Sr2V2O7

计算时间

2023-06-14 10:00:10.246556

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: agm005607221).

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 agm005607221
data_agm005607221
_cell_length_a     7.69905
_cell_length_b     8.08814
_cell_length_c     8.08814
_cell_angle_alpha  117.66003
_cell_angle_beta   103.01849
_cell_angle_gamma  103.01850
_cell_volume       401.63050
_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
  Sr1 Sr 0.22029 0.58552 0.25462 1.00000
  Sr2 Sr 0.77971 0.74538 0.41448 1.00000
  Sr3 Sr 0.77971 0.41448 0.74538 1.00000
  Sr4 Sr 0.22029 0.25462 0.58552 1.00000
  V1 V 0.34835 0.17902 0.17902 1.00000
  V2 V 0.65165 0.82098 0.82098 1.00000
  V3 V 0.69545 0.05398 0.27885 1.00000
  V4 V 0.30455 0.72115 0.94602 1.00000
  V5 V 0.30455 0.94602 0.72115 1.00000
  V6 V 0.69545 0.27885 0.05398 1.00000
  O1 O 0.50000 0.19553 0.80447 1.00000
  O2 O 0.14744 0.49239 0.89004 1.00000
  O3 O 0.14744 0.89004 0.49239 1.00000
  O4 O 0.85256 0.50761 0.10996 1.00000
  O5 O 0.77875 0.69743 0.69743 1.00000
  O6 O 0.22125 0.30257 0.30257 1.00000
  O7 O 0.52498 0.38588 0.18992 1.00000
  O8 O 0.47502 0.81008 0.61412 1.00000
  O9 O 0.47502 0.61412 0.81008 1.00000
  O10 O 0.52498 0.18992 0.38588 1.00000
  O11 O 0.19120 0.71416 0.71416 1.00000
  O12 O 0.78524 0.91273 0.09748 1.00000
  O13 O 0.78524 0.09748 0.91273 1.00000
  O14 O 0.21476 0.08727 0.90252 1.00000
  O15 O 0.21476 0.90252 0.08727 1.00000
  O16 O 0.50000 0.80447 0.19553 1.00000
  O17 O 0.80880 0.28584 0.28584 1.00000
  O18 O 0.85256 0.10996 0.50761 1.00000

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