导航

HEAS Data Platform · 材料科学计算数据库

Ni2MoI

Alexandria ALEX

Alex-ID: agm002867775 · 空间群: I-42d (#122)

基础信息

化学式
Ni2MoI
Alex-ID
agm002867775
元素数
3
位点数
8
空间群
I-42d (#122)
晶系
tetragonal
体积
129.26
ų
晶胞参数 a
6.9651
Å
晶胞参数 b
6.9651
Å
晶胞参数 c
5.5997
Å
α 角
51.54
°
β 角
51.54
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Ni2MoI
I
2.00 · 25.0%
Ni
4.00 · 50.0%
Mo
2.00 · 25.0%

能量与稳定性

凸包上方能量
0.9578
eV/atom
形成能
0.7648
eV/atom
校正后总能量
-41.7799
eV
原始总能量
-41.7799
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
11.9405
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2_185_spg122

分解产物

Ni4Mo MoI2

计算时间

2016-12-29 21:49:33

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: agm002867775).

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 agm002867775
data_agm002867775
_cell_length_a     6.96511
_cell_length_b     6.96511
_cell_length_c     5.59966
_cell_angle_alpha  51.54331
_cell_angle_beta   51.54331
_cell_angle_gamma  90.00000
_cell_volume       129.26445
_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
  I1 I 0.00000 0.00000 0.00000 1.00000
  I2 I 0.75000 0.25000 0.50000 1.00000
  Ni1 Ni 0.62339 0.12500 0.25000 1.00000
  Ni2 Ni 0.12661 0.62500 0.25000 1.00000
  Ni3 Ni 0.37500 0.37661 0.75000 1.00000
  Ni4 Ni 0.87500 0.87339 0.75000 1.00000
  Mo1 Mo 0.50000 0.50000 0.00000 1.00000
  Mo2 Mo 0.25000 0.75000 0.50000 1.00000
获取直接链接