Li5V2Ni5O12

Alexandria ALEX

Alex-ID: agm003231237 · 空间群: C2 (#5)

Alexandria Database API

基础信息

化学式

Li5V2Ni5O12

Alex-ID

agm003231237

元素数

位点数

空间群

C2 (#5)

晶系

monoclinic

体积

217.20

Å³

晶胞参数 a

5.1439

晶胞参数 b

5.1439

晶胞参数 c

9.7956

α 角

84.61

β 角

95.39

γ 角

58.63

组成

元素组成（原子分数）

组成信息

化学式

Li5V2Ni5O12

5.00 · 20.8%

2.00 · 8.3%

5.00 · 20.8%

12.00 · 50.0%

能量与稳定性

凸包上方能量

0.0680

eV/atom

形成能

-1.7718

eV/atom

校正后总能量

-158.7472

原始总能量

-136.1357

电子结构

间接带隙

1.3455

直接带隙

1.3473

费米能级态密度

-0.0009

总磁矩

11.0000

μB

其他信息

原型 ID

A2B5C5D12_0_spg5

分解产物

V2Ni3O8 Li3VO4 Ni NiO

计算时间

2021-12-10 23:59:05.103491

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: agm003231237).

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 agm003231237
data_agm003231237
_cell_length_a     5.14393
_cell_length_b     5.14393
_cell_length_c     9.79561
_cell_angle_alpha  84.60835
_cell_angle_beta   95.39165
_cell_angle_gamma  58.63280
_cell_volume       217.19720
_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
  Li1 Li 0.16573 0.67378 0.50281 1.00000
  Li2 Li 0.32712 0.83299 0.99783 1.00000
  Li3 Li 0.67378 0.16573 0.99719 1.00000
  Li4 Li 0.83299 0.32712 0.50217 1.00000
  Li5 Li 0.91789 0.91789 0.75000 1.00000
  V1 V 0.25036 0.25036 0.75000 1.00000
  V2 V 0.75060 0.75060 0.25000 1.00000
  Ni1 Ni 0.08146 0.08146 0.25000 1.00000
  Ni2 Ni 0.99676 0.50643 0.99689 1.00000
  Ni3 Ni 0.50643 0.99676 0.50311 1.00000
  Ni4 Ni 0.42064 0.42064 0.25000 1.00000
  Ni5 Ni 0.58012 0.58012 0.75000 1.00000
  O1 O 0.98051 0.21717 0.86699 1.00000
  O2 O 0.21717 0.98051 0.63301 1.00000
  O3 O 0.10857 0.39380 0.36503 1.00000
  O4 O 0.39380 0.10857 0.13497 1.00000
  O5 O 0.29064 0.51099 0.86537 1.00000
  O6 O 0.51099 0.29064 0.63463 1.00000
  O7 O 0.47511 0.71310 0.37115 1.00000
  O8 O 0.71310 0.47511 0.12885 1.00000
  O9 O 0.59764 0.89265 0.86496 1.00000
  O10 O 0.89265 0.59764 0.63504 1.00000
  O11 O 0.78887 0.02705 0.37158 1.00000
  O12 O 0.02705 0.78887 0.12842 1.00000

获取直接链接