V3(NO4)2

Alexandria ALEX

Alex-ID: agm005290487 · 空间群: P4bm (#100)

Alexandria Database API

基础信息

化学式

V3(NO4)2

Alex-ID

agm005290487

元素数

位点数

空间群

P4bm (#100)

晶系

tetragonal

体积

453.32

Å³

晶胞参数 a

8.9052

晶胞参数 b

8.9052

晶胞参数 c

5.7163

α 角

90.00

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

V3(NO4)2

6.00 · 23.1%

4.00 · 15.4%

16.00 · 61.5%

能量与稳定性

凸包上方能量

0.4431

eV/atom

形成能

-1.4913

eV/atom

校正后总能量

-204.6264

原始总能量

-183.2977

电子结构

间接带隙

0.8634

直接带隙

0.8773

费米能级态密度

-0.3506

总磁矩

10.0000

μB

其他信息

原型 ID

A2B3C8_92_spg100

分解产物

V2O5 V3N2O7 NO2

计算时间

2023-05-10 18:07:03.641894

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: agm005290487).

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 agm005290487
data_agm005290487
_cell_length_a     8.90517
_cell_length_b     8.90517
_cell_length_c     5.71633
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       453.31606
_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 0.50000 0.50000 0.97040 1.00000
  V2 V 0.00000 0.00000 0.97040 1.00000
  V3 V 0.14136 0.35864 0.03284 1.00000
  V4 V 0.85864 0.64136 0.03284 1.00000
  V5 V 0.35864 0.85864 0.03284 1.00000
  V6 V 0.64136 0.14136 0.03284 1.00000
  N1 N 0.28823 0.21177 0.45269 1.00000
  N2 N 0.71177 0.78823 0.45269 1.00000
  N3 N 0.21177 0.71177 0.45269 1.00000
  N4 N 0.78823 0.28823 0.45269 1.00000
  O1 O 0.50000 0.50000 0.25486 1.00000
  O2 O 0.00000 0.00000 0.25486 1.00000
  O3 O 0.21001 0.28999 0.32815 1.00000
  O4 O 0.78999 0.71001 0.32815 1.00000
  O5 O 0.28999 0.78999 0.32815 1.00000
  O6 O 0.71001 0.21001 0.32815 1.00000
  O7 O 0.29402 0.42951 0.88913 1.00000
  O8 O 0.70598 0.57049 0.88913 1.00000
  O9 O 0.20598 0.92951 0.88913 1.00000
  O10 O 0.79402 0.07049 0.88913 1.00000
  O11 O 0.42951 0.70598 0.88913 1.00000
  O12 O 0.57049 0.29402 0.88913 1.00000
  O13 O 0.92951 0.79402 0.88913 1.00000
  O14 O 0.07049 0.20598 0.88913 1.00000
  O15 O 0.50000 0.00000 0.09387 1.00000
  O16 O 0.00000 0.50000 0.09387 1.00000

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