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NiIr2W

Alexandria ALEX

Alex-ID: agm004031981 · 空间群: R-3m (#166)

基础信息

化学式
NiIr2W
Alex-ID
agm004031981
元素数
3
位点数
4
空间群
R-3m (#166)
晶系
trigonal
体积
57.11
ų
晶胞参数 a
8.8048
Å
晶胞参数 b
8.8048
Å
晶胞参数 c
8.8048
Å
α 角
18.03
°
β 角
18.03
°
γ 角
18.03
°

组成

元素组成(原子分数)
组成信息
化学式
NiIr2W
Ir
2.00 · 50.0%
Ni
1.00 · 25.0%
W
1.00 · 25.0%

能量与稳定性

凸包上方能量
0.2508
eV/atom
形成能
-0.0326
eV/atom
校正后总能量
-36.5894
eV
原始总能量
-36.5894
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0014
eV
费米能级态密度
6.1005
总磁矩
0.3592
μB

其他信息

原型 ID

ABC2_19_spg166

分解产物

Ir3W Ni2IrW

计算时间

2023-03-15 23:45:44.288859

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: agm004031981).

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 agm004031981
data_agm004031981
_cell_length_a     8.80482
_cell_length_b     8.80482
_cell_length_c     8.80482
_cell_angle_alpha  18.03191
_cell_angle_beta   18.03191
_cell_angle_gamma  18.03191
_cell_volume       57.11012
_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
  Ir1 Ir 0.00183 0.00183 0.00183 1.00000
  Ir2 Ir 0.49817 0.49817 0.49817 1.00000
  Ni1 Ni 0.75000 0.75000 0.75000 1.00000
  W1 W 0.25000 0.25000 0.25000 1.00000
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