In(NiBr3)2

Alexandria ALEX

Alex-ID: agm071107553 · 空间群: P4_332 (#212)

Alexandria Database API

基础信息

化学式

In(NiBr3)2

Alex-ID

agm071107553

元素数

位点数

空间群

P4_332 (#212)

晶系

cubic

体积

1,389.27

Å³

晶胞参数 a

11.1582

晶胞参数 b

11.1582

晶胞参数 c

11.1582

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

In(NiBr3)2

4.00 · 11.1%

8.00 · 22.2%

24.00 · 66.7%

能量与稳定性

凸包上方能量

0.1412

eV/atom

形成能

-0.3891

eV/atom

校正后总能量

-111.5073

原始总能量

-111.5073

电子结构

间接带隙

0.0014

直接带隙

0.0014

费米能级态密度

40.1005

总磁矩

12.0000

μB

其他信息

原型 ID

AB2C6_5864_spg212

分解产物

NiBr2 InBr3 Ni

计算时间

2024-08-07 04:04:07.902726

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: agm071107553).

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 agm071107553
data_agm071107553
_cell_length_a     11.15824
_cell_length_b     11.15824
_cell_length_c     11.15824
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1389.27002
_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
  In1 In 0.12500 0.12500 0.12500 1.00000
  In2 In 0.37500 0.87500 0.62500 1.00000
  In3 In 0.87500 0.62500 0.37500 1.00000
  In4 In 0.62500 0.37500 0.87500 1.00000
  Ni1 Ni 0.56482 0.56482 0.56482 1.00000
  Ni2 Ni 0.93518 0.43518 0.06482 1.00000
  Ni3 Ni 0.43518 0.06482 0.93518 1.00000
  Ni4 Ni 0.06482 0.93518 0.43518 1.00000
  Ni5 Ni 0.81482 0.31482 0.18518 1.00000
  Ni6 Ni 0.68518 0.68518 0.68518 1.00000
  Ni7 Ni 0.31482 0.18518 0.81482 1.00000
  Ni8 Ni 0.18518 0.81482 0.31482 1.00000
  Br1 Br 0.12481 0.12724 0.37135 1.00000
  Br2 Br 0.37519 0.87276 0.87135 1.00000
  Br3 Br 0.87519 0.62724 0.12865 1.00000
  Br4 Br 0.62481 0.37276 0.62865 1.00000
  Br5 Br 0.37135 0.12481 0.12724 1.00000
  Br6 Br 0.87135 0.37519 0.87276 1.00000
  Br7 Br 0.12865 0.87519 0.62724 1.00000
  Br8 Br 0.62865 0.62481 0.37276 1.00000
  Br9 Br 0.12724 0.37135 0.12481 1.00000
  Br10 Br 0.87276 0.87135 0.37519 1.00000
  Br11 Br 0.62724 0.12865 0.87519 1.00000
  Br12 Br 0.37276 0.62865 0.62481 1.00000
  Br13 Br 0.37724 0.87481 0.37865 1.00000
  Br14 Br 0.12276 0.12519 0.87865 1.00000
  Br15 Br 0.87724 0.62519 0.62135 1.00000
  Br16 Br 0.62276 0.37481 0.12135 1.00000
  Br17 Br 0.37481 0.12135 0.62276 1.00000
  Br18 Br 0.62519 0.62135 0.87724 1.00000
  Br19 Br 0.12519 0.87865 0.12276 1.00000
  Br20 Br 0.87481 0.37865 0.37724 1.00000
  Br21 Br 0.62135 0.87724 0.62519 1.00000
  Br22 Br 0.12135 0.62276 0.37481 1.00000
  Br23 Br 0.37865 0.37724 0.87481 1.00000
  Br24 Br 0.87865 0.12276 0.12519 1.00000

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