NaV6O13

Alexandria ALEX

Alex-ID: agm003247239 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

NaV6O13

Alex-ID

agm003247239

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

479.00

Å³

晶胞参数 a

3.7550

晶胞参数 b

11.4689

晶胞参数 c

12.1351

α 角

68.61

β 角

90.14

γ 角

80.61

组成

元素组成（原子分数）

组成信息

化学式

NaV6O13

2.00 · 5.0%

12.00 · 30.0%

26.00 · 65.0%

能量与稳定性

凸包上方能量

0.0409

eV/atom

形成能

-2.4030

eV/atom

校正后总能量

-337.0927

原始总能量

-298.6492

电子结构

间接带隙

0.0000

直接带隙

0.1203

费米能级态密度

1.4847

总磁矩

10.0000

μB

其他信息

原型 ID

AB6C13_2_spg12

分解产物

NaV2O5 VO2

计算时间

2022-01-02 15:13:37.112397

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: agm003247239).

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 agm003247239
data_agm003247239
_cell_length_a     3.75502
_cell_length_b     11.46888
_cell_length_c     12.13512
_cell_angle_alpha  68.60999
_cell_angle_beta   90.14248
_cell_angle_gamma  80.61451
_cell_volume       479.00417
_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 0.17371 0.65355 0.71448 1.00000
  Na2 Na 0.82714 0.34841 0.28315 1.00000
  V1 V 0.05531 0.89494 0.96091 1.00000
  V2 V 0.56445 0.87111 0.77461 1.00000
  V3 V 0.56946 0.85830 0.48383 1.00000
  V4 V 0.06674 0.86226 0.28295 1.00000
  V5 V 0.77519 0.45479 0.91863 1.00000
  V6 V 0.75426 0.48755 0.60362 1.00000
  V7 V 0.22376 0.51575 0.38740 1.00000
  V8 V 0.23387 0.54591 0.07487 1.00000
  V9 V 0.93006 0.13884 0.71630 1.00000
  V10 V 0.42718 0.14094 0.51675 1.00000
  V11 V 0.43536 0.12882 0.22619 1.00000
  V12 V 0.94681 0.10460 0.03982 1.00000
  O1 O 0.55884 0.88487 0.93550 1.00000
  O2 O 0.04086 0.91841 0.78357 1.00000
  O3 O 0.54279 0.91220 0.60253 1.00000
  O4 O 0.06144 0.87521 0.44459 1.00000
  O5 O 0.64363 0.71385 0.81076 1.00000
  O6 O 0.54784 0.90135 0.30482 1.00000
  O7 O 0.04146 0.91627 0.10821 1.00000
  O8 O 0.65102 0.69778 0.55273 1.00000
  O9 O 0.25539 0.49618 0.93046 1.00000
  O10 O 0.14505 0.69967 0.32468 1.00000
  O11 O 0.75397 0.49629 0.76313 1.00000
  O12 O 0.15008 0.70500 0.02733 1.00000
  O13 O 0.24748 0.50383 0.57080 1.00000
  O14 O 0.75243 0.49835 0.42898 1.00000
  O15 O 0.85253 0.29741 0.97120 1.00000
  O16 O 0.25872 0.50395 0.24606 1.00000
  O17 O 0.84923 0.30037 0.67458 1.00000
  O18 O 0.75709 0.49656 0.06543 1.00000
  O19 O 0.34496 0.30093 0.44783 1.00000
  O20 O 0.96027 0.08039 0.89199 1.00000
  O21 O 0.45028 0.09805 0.69525 1.00000
  O22 O 0.35828 0.28605 0.19207 1.00000
  O23 O 0.93648 0.12316 0.55563 1.00000
  O24 O 0.45601 0.08493 0.39918 1.00000
  O25 O 0.95971 0.07969 0.21792 1.00000
  O26 O 0.44116 0.11644 0.06545 1.00000

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