V(InCl2)3

Alexandria ALEX

Alex-ID: agm071459986 · 空间群: P4_332 (#212)

Alexandria Database API

基础信息

化学式

V(InCl2)3

Alex-ID

agm071459986

元素数

位点数

空间群

P4_332 (#212)

晶系

cubic

体积

1,552.56

Å³

晶胞参数 a

11.5793

晶胞参数 b

11.5793

晶胞参数 c

11.5793

α 角

90.00

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

V(InCl2)3

4.00 · 10.0%

12.00 · 30.0%

24.00 · 60.0%

能量与稳定性

凸包上方能量

0.0590

eV/atom

形成能

-1.2870

eV/atom

校正后总能量

-151.2827

原始总能量

-151.2827

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

33.9048

总磁矩

8.0000

μB

其他信息

原型 ID

AB3C6_2657_spg212

分解产物

In7Cl9 V2InCl6 InCl

计算时间

2024-09-11 21:05:41.311737

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: agm071459986).

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 agm071459986
data_agm071459986
_cell_length_a     11.57932
_cell_length_b     11.57932
_cell_length_c     11.57932
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1552.56374
_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 0.12500 0.12500 0.12500 1.00000
  V2 V 0.37500 0.87500 0.62500 1.00000
  V3 V 0.87500 0.62500 0.37500 1.00000
  V4 V 0.62500 0.37500 0.87500 1.00000
  In1 In 0.12500 0.62580 0.62420 1.00000
  In2 In 0.37500 0.37420 0.12420 1.00000
  In3 In 0.87500 0.12580 0.87580 1.00000
  In4 In 0.62500 0.87420 0.37580 1.00000
  In5 In 0.62420 0.12500 0.62580 1.00000
  In6 In 0.12420 0.37500 0.37420 1.00000
  In7 In 0.87580 0.87500 0.12580 1.00000
  In8 In 0.37580 0.62500 0.87420 1.00000
  In9 In 0.62580 0.62420 0.12500 1.00000
  In10 In 0.37420 0.12420 0.37500 1.00000
  In11 In 0.12580 0.87580 0.87500 1.00000
  In12 In 0.87420 0.37580 0.62500 1.00000
  Cl1 Cl 0.63057 0.37774 0.08292 1.00000
  Cl2 Cl 0.86943 0.62226 0.58292 1.00000
  Cl3 Cl 0.36943 0.87774 0.41708 1.00000
  Cl4 Cl 0.13057 0.12226 0.91708 1.00000
  Cl5 Cl 0.08292 0.63057 0.37774 1.00000
  Cl6 Cl 0.58292 0.86943 0.62226 1.00000
  Cl7 Cl 0.41708 0.36943 0.87774 1.00000
  Cl8 Cl 0.91708 0.13057 0.12226 1.00000
  Cl9 Cl 0.37774 0.08292 0.63057 1.00000
  Cl10 Cl 0.62226 0.58292 0.86943 1.00000
  Cl11 Cl 0.87774 0.41708 0.36943 1.00000
  Cl12 Cl 0.12226 0.91708 0.13057 1.00000
  Cl13 Cl 0.62774 0.38057 0.66708 1.00000
  Cl14 Cl 0.87226 0.61943 0.16708 1.00000
  Cl15 Cl 0.12774 0.11943 0.33292 1.00000
  Cl16 Cl 0.37226 0.88057 0.83292 1.00000
  Cl17 Cl 0.88057 0.83292 0.37226 1.00000
  Cl18 Cl 0.11943 0.33292 0.12774 1.00000
  Cl19 Cl 0.61943 0.16708 0.87226 1.00000
  Cl20 Cl 0.38057 0.66708 0.62774 1.00000
  Cl21 Cl 0.33292 0.12774 0.11943 1.00000
  Cl22 Cl 0.83292 0.37226 0.88057 1.00000
  Cl23 Cl 0.66708 0.62774 0.38057 1.00000
  Cl24 Cl 0.16708 0.87226 0.61943 1.00000

获取直接链接