V3ZnO9

Alexandria ALEX

Alex-ID: agm005997441 · 空间群: C222_1 (#20)

Alexandria Database API

基础信息

化学式

V3ZnO9

Alex-ID

agm005997441

元素数

位点数

空间群

C222_1 (#20)

晶系

orthorhombic

体积

356.85

Å³

晶胞参数 a

6.7997

晶胞参数 b

6.7997

晶胞参数 c

7.8587

α 角

90.00

β 角

90.00

γ 角

100.86

组成

元素组成（原子分数）

组成信息

化学式

V3ZnO9

6.00 · 23.1%

2.00 · 7.7%

18.00 · 69.2%

能量与稳定性

凸包上方能量

0.1600

eV/atom

形成能

-2.0132

eV/atom

校正后总能量

-198.8590

原始总能量

-176.1258

电子结构

间接带隙

0.4409

直接带隙

0.4716

费米能级态密度

0.1551

总磁矩

2.0063

μB

其他信息

原型 ID

AB3C9_388_spg20

分解产物

V2O5 V2Zn2O7 VO3

计算时间

2023-08-10 09:33:53.908734

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: agm005997441).

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 agm005997441
data_agm005997441
_cell_length_a     6.79975
_cell_length_b     6.79975
_cell_length_c     7.85873
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  100.86356
_cell_volume       356.84858
_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 0.20541 0.80734 0.03123 1.00000
  V2 V 0.79459 0.19266 0.53123 1.00000
  V3 V 0.80734 0.20541 0.96877 1.00000
  V4 V 0.19266 0.79459 0.46877 1.00000
  V5 V 0.32107 0.32107 0.00000 1.00000
  V6 V 0.67893 0.67893 0.50000 1.00000
  Zn1 Zn 0.68387 0.68387 0.00000 1.00000
  Zn2 Zn 0.31613 0.31613 0.50000 1.00000
  O1 O 0.30474 0.05328 0.95730 1.00000
  O2 O 0.69526 0.94672 0.45730 1.00000
  O3 O 0.05328 0.30474 0.04270 1.00000
  O4 O 0.94672 0.69526 0.54270 1.00000
  O5 O 0.34068 0.38302 0.77753 1.00000
  O6 O 0.65932 0.61698 0.27753 1.00000
  O7 O 0.38302 0.34068 0.22247 1.00000
  O8 O 0.61698 0.65932 0.72247 1.00000
  O9 O 0.35871 0.63057 0.48652 1.00000
  O10 O 0.64129 0.36943 0.98652 1.00000
  O11 O 0.63057 0.35871 0.51348 1.00000
  O12 O 0.36943 0.64129 0.01348 1.00000
  O13 O 0.28335 0.01761 0.55618 1.00000
  O14 O 0.71665 0.98239 0.05618 1.00000
  O15 O 0.01761 0.28335 0.44382 1.00000
  O16 O 0.98239 0.71665 0.94382 1.00000
  O17 O 0.15653 0.84347 0.25000 1.00000
  O18 O 0.84347 0.15653 0.75000 1.00000

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