Na2VO4

Alexandria ALEX

Alex-ID: agm005248990 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Na2VO4

Alex-ID

agm005248990

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

420.93

Å³

晶胞参数 a

6.9229

晶胞参数 b

7.3572

晶胞参数 c

8.5482

α 角

85.27

β 角

87.00

γ 角

76.08

组成

元素组成（原子分数）

组成信息

化学式

Na2VO4

8.00 · 28.6%

4.00 · 14.3%

16.00 · 57.1%

能量与稳定性

凸包上方能量

0.1509

eV/atom

形成能

-2.0542

eV/atom

校正后总能量

-183.8767

原始总能量

-165.9120

电子结构

间接带隙

0.5794

直接带隙

0.6066

费米能级态密度

-0.6928

总磁矩

4.1977

μB

其他信息

原型 ID

AB2C4_2518_spg2

分解产物

Na3VO4 NaVO3 NaO4

计算时间

2023-05-12 02:47:26.431982

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: agm005248990).

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 agm005248990
data_agm005248990
_cell_length_a     6.92287
_cell_length_b     7.35724
_cell_length_c     8.54820
_cell_angle_alpha  85.26719
_cell_angle_beta   86.99920
_cell_angle_gamma  76.08223
_cell_volume       420.92627
_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 0.09005 0.96753 0.70716 1.00000
  Na2 Na 0.90995 0.03247 0.29284 1.00000
  Na3 Na 0.12388 0.48861 0.68973 1.00000
  Na4 Na 0.87612 0.51139 0.31027 1.00000
  Na5 Na 0.32657 0.69217 0.04400 1.00000
  Na6 Na 0.67343 0.30783 0.95600 1.00000
  Na7 Na 0.50252 0.87504 0.33387 1.00000
  Na8 Na 0.49748 0.12496 0.66613 1.00000
  V1 V 0.81496 0.80329 0.95090 1.00000
  V2 V 0.18504 0.19671 0.04910 1.00000
  V3 V 0.58161 0.63127 0.69105 1.00000
  V4 V 0.41839 0.36873 0.30895 1.00000
  O1 O 0.79516 0.82007 0.15000 1.00000
  O2 O 0.20484 0.17993 0.85000 1.00000
  O3 O 0.75307 0.02020 0.84979 1.00000
  O4 O 0.24693 0.97980 0.15021 1.00000
  O5 O 0.05568 0.70306 0.89379 1.00000
  O6 O 0.94432 0.29694 0.10621 1.00000
  O7 O 0.64126 0.66231 0.89360 1.00000
  O8 O 0.35874 0.33769 0.10640 1.00000
  O9 O 0.80293 0.56733 0.57986 1.00000
  O10 O 0.19707 0.43267 0.42014 1.00000
  O11 O 0.47623 0.44470 0.71369 1.00000
  O12 O 0.52377 0.55530 0.28631 1.00000
  O13 O 0.42601 0.83119 0.61254 1.00000
  O14 O 0.57399 0.16881 0.38746 1.00000
  O15 O 0.07909 0.18682 0.47331 1.00000
  O16 O 0.92091 0.81318 0.52669 1.00000

获取直接链接