NaV4O10

Alexandria ALEX

Alex-ID: agm003239207 · 空间群: Cmcm (#63)

Alexandria Database API

基础信息

化学式

NaV4O10

Alex-ID

agm003239207

元素数

位点数

空间群

Cmcm (#63)

晶系

orthorhombic

体积

402.92

Å³

晶胞参数 a

6.1398

晶胞参数 b

6.1398

晶胞参数 c

18.7166

α 角

90.00

β 角

90.00

γ 角

145.18

组成

元素组成（原子分数）

组成信息

化学式

NaV4O10

2.00 · 6.7%

8.00 · 26.7%

20.00 · 66.7%

能量与稳定性

凸包上方能量

0.0459

eV/atom

形成能

-2.3278

eV/atom

校正后总能量

-244.5854

原始总能量

-217.0836

电子结构

间接带隙

0.0000

直接带隙

0.0105

费米能级态密度

3.7235

总磁矩

2.0000

μB

其他信息

原型 ID

AB4C10_20_spg63

分解产物

NaV3O8 V4O9 NaV2O5

计算时间

2021-12-23 23:39:28.499243

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: agm003239207).

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 agm003239207
data_agm003239207
_cell_length_a     6.13979
_cell_length_b     6.13979
_cell_length_c     18.71664
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  145.17517
_cell_volume       402.92416
_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 0.90261 0.09739 0.25000 1.00000
  Na2 Na 0.09739 0.90261 0.75000 1.00000
  V1 V 0.56204 0.43796 0.08436 1.00000
  V2 V 0.72996 0.27004 0.58743 1.00000
  V3 V 0.72996 0.27004 0.91257 1.00000
  V4 V 0.56204 0.43796 0.41564 1.00000
  V5 V 0.27004 0.72996 0.41257 1.00000
  V6 V 0.27004 0.72996 0.08743 1.00000
  V7 V 0.43796 0.56204 0.58436 1.00000
  V8 V 0.43796 0.56204 0.91564 1.00000
  O1 O 0.73965 0.26035 0.06523 1.00000
  O2 O 0.89897 0.10103 0.57077 1.00000
  O3 O 0.53940 0.46060 0.17034 1.00000
  O4 O 0.73965 0.26035 0.43477 1.00000
  O5 O 0.70253 0.29747 0.82684 1.00000
  O6 O 0.70253 0.29747 0.67316 1.00000
  O7 O 0.58073 0.41927 0.54979 1.00000
  O8 O 0.89897 0.10103 0.92923 1.00000
  O9 O 0.53940 0.46060 0.32966 1.00000
  O10 O 0.58073 0.41927 0.95021 1.00000
  O11 O 0.29747 0.70253 0.17316 1.00000
  O12 O 0.41927 0.58073 0.45021 1.00000
  O13 O 0.29747 0.70253 0.32684 1.00000
  O14 O 0.10103 0.89897 0.42923 1.00000
  O15 O 0.46060 0.53940 0.82966 1.00000
  O16 O 0.41927 0.58073 0.04979 1.00000
  O17 O 0.46060 0.53940 0.67034 1.00000
  O18 O 0.10103 0.89897 0.07077 1.00000
  O19 O 0.26035 0.73965 0.56523 1.00000
  O20 O 0.26035 0.73965 0.93477 1.00000

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