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InNi2

Alexandria ALEX

Alex-ID: agm005446241 · 空间群: C2/m (#12)

基础信息

化学式
InNi2
Alex-ID
agm005446241
元素数
2
位点数
6
空间群
C2/m (#12)
晶系
monoclinic
体积
85.18
ų
晶胞参数 a
4.9727
Å
晶胞参数 b
4.9727
Å
晶胞参数 c
5.3746
Å
α 角
67.81
°
β 角
67.81
°
γ 角
44.59
°

组成

元素组成(原子分数)
组成信息
化学式
InNi2
In
2.00 · 33.3%
Ni
4.00 · 66.7%

能量与稳定性

凸包上方能量
0.1317
eV/atom
形成能
0.0221
eV/atom
校正后总能量
-28.5425
eV
原始总能量
-28.5425
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0110
eV
费米能级态密度
5.6715
总磁矩
0.0000
μB

其他信息

原型 ID

AB2_70_spg71

分解产物

InNi Ni

计算时间

2023-03-21 16:28:16.462384

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: agm005446241).

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
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm005446241
data_agm005446241
_cell_length_a     4.97266
_cell_length_b     4.97266
_cell_length_c     5.37457
_cell_angle_alpha  67.81072
_cell_angle_beta   67.81072
_cell_angle_gamma  44.59422
_cell_volume       85.17877
_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 0.17129 0.17129 0.87461 1.00000
  In2 In 0.82871 0.82871 0.12539 1.00000
  Ni1 Ni 0.85665 0.85665 0.58561 1.00000
  Ni2 Ni 0.50005 0.50005 0.26734 1.00000
  Ni3 Ni 0.49995 0.49995 0.73266 1.00000
  Ni4 Ni 0.14335 0.14335 0.41439 1.00000
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