NaV2O5

Alexandria ALEX

Alex-ID: agm026779986 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式

NaV2O5

Alex-ID

agm026779986

元素数

位点数

空间群

C2/c (#15)

晶系

monoclinic

体积

204.67

Å³

晶胞参数 a

5.6787

晶胞参数 b

5.6787

晶胞参数 c

7.1516

α 角

75.80

β 角

104.20

γ 角

75.58

组成

元素组成（原子分数）

组成信息

化学式

NaV2O5

2.00 · 12.5%

4.00 · 25.0%

10.00 · 62.5%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-2.4227

eV/atom

校正后总能量

-127.4584

原始总能量

-113.7075

电子结构

间接带隙

1.0419

直接带隙

1.0549

费米能级态密度

-0.0178

总磁矩

2.0000

μB

其他信息

原型 ID

AB2C5_75_spg2

分解产物

NaV2O5

计算时间

2025-01-06 15:02:22

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: agm026779986).

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 agm026779986
data_agm026779986
_cell_length_a     5.67870
_cell_length_b     5.67870
_cell_length_c     7.15158
_cell_angle_alpha  75.79834
_cell_angle_beta   104.20166
_cell_angle_gamma  75.57774
_cell_volume       204.66968
_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
  Na1 Na 0.32041 0.32041 0.75000 1.00000
  Na2 Na 0.67959 0.67959 0.25000 1.00000
  V1 V 0.00000 0.00000 0.50000 1.00000
  V2 V 0.00000 0.00000 0.00000 1.00000
  V3 V 0.67598 0.67598 0.75000 1.00000
  V4 V 0.32402 0.32402 0.25000 1.00000
  O1 O 0.05345 0.05345 0.75000 1.00000
  O2 O 0.94655 0.94655 0.25000 1.00000
  O3 O 0.70084 0.87919 0.89662 1.00000
  O4 O 0.29916 0.12081 0.10338 1.00000
  O5 O 0.87919 0.70084 0.60338 1.00000
  O6 O 0.12081 0.29916 0.39662 1.00000
  O7 O 0.36021 0.75607 0.59525 1.00000
  O8 O 0.63979 0.24393 0.40475 1.00000
  O9 O 0.75607 0.36021 0.90475 1.00000
  O10 O 0.24393 0.63979 0.09525 1.00000

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