NaV6O15

Alexandria ALEX

Alex-ID: agm005285676 · 空间群: Cm (#8)

Alexandria Database API

基础信息

化学式

NaV6O15

Alex-ID

agm005285676

元素数

位点数

空间群

Cm (#8)

晶系

monoclinic

体积

277.80

Å³

晶胞参数 a

8.0890

晶胞参数 b

8.0890

晶胞参数 c

10.2779

α 角

69.95

β 角

69.95

γ 角

26.19

组成

元素组成（原子分数）

组成信息

化学式

NaV6O15

1.00 · 4.5%

6.00 · 27.3%

15.00 · 68.2%

能量与稳定性

凸包上方能量

0.0284

eV/atom

形成能

-2.3253

eV/atom

校正后总能量

-181.5608

原始总能量

-160.9345

电子结构

间接带隙

0.0000

直接带隙

0.1818

费米能级态密度

1.4520

总磁矩

1.0042

μB

其他信息

原型 ID

AB6C15_15_spg8

分解产物

NaV3O8 V4O9 V2O5

计算时间

2023-05-09 04:24:54.009914

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: agm005285676).

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 agm005285676
data_agm005285676
_cell_length_a     8.08899
_cell_length_b     8.08899
_cell_length_c     10.27789
_cell_angle_alpha  69.95106
_cell_angle_beta   69.95106
_cell_angle_gamma  26.18868
_cell_volume       277.80139
_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 0.00138 0.00138 0.60209 1.00000
  V1 V 0.33765 0.33765 0.89795 1.00000
  V2 V 0.66304 0.66304 0.10432 1.00000
  V3 V 0.11712 0.11712 0.88566 1.00000
  V4 V 0.88249 0.88249 0.11491 1.00000
  V5 V 0.28806 0.28806 0.59066 1.00000
  V6 V 0.71580 0.71580 0.40910 1.00000
  O1 O 0.63402 0.63402 0.92762 1.00000
  O2 O 0.36785 0.36785 0.07276 1.00000
  O3 O 0.43659 0.43659 0.77058 1.00000
  O4 O 0.56414 0.56414 0.22257 1.00000
  O5 O 0.75825 0.75825 0.57157 1.00000
  O6 O 0.24443 0.24443 0.42518 1.00000
  O7 O 0.26208 0.26208 0.77643 1.00000
  O8 O 0.73624 0.73624 0.22096 1.00000
  O9 O 0.10824 0.10824 0.73130 1.00000
  O10 O 0.88529 0.88529 0.27193 1.00000
  O11 O 0.39796 0.39796 0.53106 1.00000
  O12 O 0.60536 0.60536 0.47694 1.00000
  O13 O 0.81451 0.81451 0.94619 1.00000
  O14 O 0.18547 0.18547 0.05361 1.00000
  O15 O 0.00106 0.00106 0.00261 1.00000

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