NaV6O15

Alexandria ALEX

Alex-ID: agm005234941 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

NaV6O15

Alex-ID

agm005234941

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

432.57

Å³

晶胞参数 a

5.8847

晶胞参数 b

8.0536

晶胞参数 c

9.2447

α 角

92.59

β 角

95.19

γ 角

96.81

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

0.0600

eV/atom

形成能

-2.2937

eV/atom

校正后总能量

-180.8651

原始总能量

-160.2388

电子结构

间接带隙

0.7046

直接带隙

0.7132

费米能级态密度

-0.3251

总磁矩

1.0001

μB

其他信息

原型 ID

AB6C15_28_spg1

分解产物

NaV3O8 V4O9 V2O5

计算时间

2023-05-09 10:20:20.960429

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: agm005234941).

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 agm005234941
data_agm005234941
_cell_length_a     5.88474
_cell_length_b     8.05356
_cell_length_c     9.24470
_cell_angle_alpha  92.59248
_cell_angle_beta   95.19470
_cell_angle_gamma  96.80609
_cell_volume       432.56629
_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 0.99774 0.99836 0.50563 1.00000
  V1 V 0.92675 0.81309 0.09288 1.00000
  V2 V 0.68258 0.38965 0.43983 1.00000
  V3 V 0.58891 0.28294 0.08282 1.00000
  V4 V 0.37995 0.72814 0.92448 1.00000
  V5 V 0.23409 0.59748 0.56858 1.00000
  V6 V 0.04282 0.19570 0.91679 1.00000
  O1 O 0.98607 0.00741 0.00694 1.00000
  O2 O 0.92526 0.84667 0.26836 1.00000
  O3 O 0.66359 0.69843 0.01193 1.00000
  O4 O 0.92343 0.51796 0.52411 1.00000
  O5 O 0.66769 0.41675 0.24164 1.00000
  O6 O 0.80847 0.30816 0.95662 1.00000
  O7 O 0.71269 0.19271 0.46543 1.00000
  O8 O 0.57358 0.09436 0.13639 1.00000
  O9 O 0.39236 0.91580 0.86739 1.00000
  O10 O 0.27296 0.79696 0.53354 1.00000
  O11 O 0.16290 0.70438 0.05520 1.00000
  O12 O 0.29345 0.59175 0.77206 1.00000
  O13 O 0.42296 0.44769 0.49909 1.00000
  O14 O 0.30928 0.31175 0.99466 1.00000
  O15 O 0.03947 0.15786 0.74166 1.00000

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