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Ni3Os2

Alexandria ALEX

Alex-ID: agm005505754 · 空间群: Fdd2 (#43)

基础信息

化学式
Ni3Os2
Alex-ID
agm005505754
元素数
2
位点数
10
空间群
Fdd2 (#43)
晶系
orthorhombic
体积
123.94
ų
晶胞参数 a
7.6299
Å
晶胞参数 b
6.6821
Å
晶胞参数 c
4.8932
Å
α 角
80.87
°
β 角
59.85
°
γ 角
39.29
°

组成

元素组成(原子分数)
组成信息
化学式
Ni3Os2
Ni
6.00 · 60.0%
Os
4.00 · 40.0%

能量与稳定性

凸包上方能量
0.2253
eV/atom
形成能
0.2253
eV/atom
校正后总能量
-77.3689
eV
原始总能量
-77.3689
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0314
eV
费米能级态密度
15.0688
总磁矩
0.0077
μB

其他信息

原型 ID

A2B3_588_spg43

分解产物

Os Ni

计算时间

2023-03-20 11:29:56.537049

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: agm005505754).

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 agm005505754
data_agm005505754
_cell_length_a     7.62992
_cell_length_b     6.68207
_cell_length_c     4.89320
_cell_angle_alpha  80.86874
_cell_angle_beta   59.84538
_cell_angle_gamma  39.28588
_cell_volume       123.93783
_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
  Ni1 Ni 0.72297 0.47177 0.33792 1.00000
  Ni2 Ni 0.46734 0.33792 0.47177 1.00000
  Ni3 Ni 0.77823 0.52703 0.78266 1.00000
  Ni4 Ni 0.91208 0.78266 0.52703 1.00000
  Ni5 Ni 0.07332 0.92668 0.92668 1.00000
  Ni6 Ni 0.32332 0.17668 0.17668 1.00000
  Os1 Os 0.18637 0.90916 0.35448 1.00000
  Os2 Os 0.55000 0.35448 0.90916 1.00000
  Os3 Os 0.34084 0.06363 0.70000 1.00000
  Os4 Os 0.89552 0.70000 0.06363 1.00000
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