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Co2NiH6Os

Alexandria ALEX

Alex-ID: agm007249850 · 空间群: P1 (#1)

基础信息

化学式
Co2NiH6Os
Alex-ID
agm007249850
元素数
4
位点数
10
空间群
P1 (#1)
晶系
triclinic
体积
71.56
ų
晶胞参数 a
4.1415
Å
晶胞参数 b
4.6501
Å
晶胞参数 c
4.7058
Å
α 角
88.21
°
β 角
116.77
°
γ 角
115.46
°

组成

元素组成(原子分数)
组成信息
化学式
Co2NiH6Os
Co
2.00 · 20.0%
Ni
1.00 · 10.0%
H
6.00 · 60.0%
Os
1.00 · 10.0%

能量与稳定性

凸包上方能量
0.1934
eV/atom
形成能
0.1451
eV/atom
校正后总能量
-49.2491
eV
原始总能量
-49.2491
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0049
eV
费米能级态密度
6.7596
总磁矩
1.9297
μB

其他信息

原型 ID

ABC2D6_391_spg1

分解产物

NiH4 Os CoH

计算时间

2024-03-26 05:14:49.701105

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: agm007249850).

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 agm007249850
data_agm007249850
_cell_length_a     4.14146
_cell_length_b     4.65008
_cell_length_c     4.70583
_cell_angle_alpha  88.20794
_cell_angle_beta   116.77406
_cell_angle_gamma  115.45858
_cell_volume       71.55557
_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
  Co1 Co 0.03734 0.81731 0.51755 1.00000
  Co2 Co 0.52652 0.01516 0.30641 1.00000
  Ni1 Ni 0.77578 0.91758 0.91015 1.00000
  H1 H 0.29704 0.60812 0.74446 1.00000
  H2 H 0.54755 0.67275 0.20772 1.00000
  H3 H 0.98870 0.57893 0.16218 1.00000
  H4 H 0.52552 0.15060 0.65136 1.00000
  H5 H 0.01302 0.15079 0.61760 1.00000
  H6 H 0.25826 0.21817 0.07867 1.00000
  Os1 Os 0.28319 0.41643 0.41241 1.00000
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