V7O13

Alexandria ALEX

Alex-ID: agm006229282 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

V7O13

Alex-ID

agm006229282

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

426.32

Å³

晶胞参数 a

5.5496

晶胞参数 b

7.1220

晶胞参数 c

11.4346

α 角

97.01

β 角

89.85

γ 角

108.00

组成

元素组成（原子分数）

组成信息

化学式

V7O13

14.00 · 35.0%

26.00 · 65.0%

能量与稳定性

凸包上方能量

0.0088

eV/atom

形成能

-2.4661

eV/atom

校正后总能量

-355.2165

原始总能量

-313.4089

电子结构

间接带隙

0.5887

直接带隙

0.6510

费米能级态密度

-0.3693

总磁矩

18.0000

μB

其他信息

原型 ID

A7B13_2_spg2

分解产物

VO2 V3O5

计算时间

2024-10-30 03:07:31

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: agm006229282).

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 agm006229282
data_agm006229282
_cell_length_a     5.54956
_cell_length_b     7.12196
_cell_length_c     11.43464
_cell_angle_alpha  97.01092
_cell_angle_beta   89.84835
_cell_angle_gamma  107.99622
_cell_volume       426.32121
_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
  V1 V 0.00000 0.50000 0.50000 1.00000
  V2 V 0.00000 0.00000 0.50000 1.00000
  V3 V 0.61413 0.26104 0.64758 1.00000
  V4 V 0.38587 0.73896 0.35242 1.00000
  V5 V 0.58926 0.74903 0.64107 1.00000
  V6 V 0.41074 0.25097 0.35893 1.00000
  V7 V 0.20616 0.01602 0.78560 1.00000
  V8 V 0.79384 0.98398 0.21440 1.00000
  V9 V 0.20613 0.50999 0.79854 1.00000
  V10 V 0.79387 0.49001 0.20146 1.00000
  V11 V 0.79729 0.78519 0.94126 1.00000
  V12 V 0.20271 0.21481 0.05874 1.00000
  V13 V 0.78874 0.28322 0.94558 1.00000
  V14 V 0.21126 0.71678 0.05442 1.00000
  O1 O 0.36188 0.17392 0.51153 1.00000
  O2 O 0.63812 0.82608 0.48847 1.00000
  O3 O 0.87426 0.22548 0.55720 1.00000
  O4 O 0.12574 0.77452 0.44280 1.00000
  O5 O 0.71133 0.53446 0.60680 1.00000
  O6 O 0.28867 0.46554 0.39320 1.00000
  O7 O 0.24295 0.59601 0.63798 1.00000
  O8 O 0.75705 0.40399 0.36202 1.00000
  O9 O 0.97342 0.92409 0.67047 1.00000
  O10 O 0.02658 0.07591 0.32953 1.00000
  O11 O 0.49944 0.98904 0.70243 1.00000
  O12 O 0.50056 0.01096 0.29757 1.00000
  O13 O 0.33418 0.28532 0.74614 1.00000
  O14 O 0.66582 0.71468 0.25386 1.00000
  O15 O 0.80802 0.55630 0.02370 1.00000
  O16 O 0.19198 0.44370 0.97630 1.00000
  O17 O 0.54421 0.83582 0.05665 1.00000
  O18 O 0.45579 0.16418 0.94335 1.00000
  O19 O 0.04813 0.92989 0.09222 1.00000
  O20 O 0.95187 0.07011 0.90778 1.00000
  O21 O 0.87145 0.23193 0.12163 1.00000
  O22 O 0.12855 0.76807 0.87837 1.00000
  O23 O 0.41986 0.30761 0.17778 1.00000
  O24 O 0.58014 0.69239 0.82222 1.00000
  O25 O 0.15608 0.63919 0.20690 1.00000
  O26 O 0.84392 0.36081 0.79310 1.00000

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