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CoNi2H3

Alexandria ALEX

Alex-ID: agm005757376 · 空间群: C2/m (#12)

基础信息

化学式
CoNi2H3
Alex-ID
agm005757376
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
76.88
ų
晶胞参数 a
4.5399
Å
晶胞参数 b
4.5399
Å
晶胞参数 c
4.5624
Å
α 角
99.47
°
β 角
99.47
°
γ 角
120.02
°

组成

元素组成(原子分数)
组成信息
化学式
CoNi2H3
Co
2.00 · 16.7%
Ni
4.00 · 33.3%
H
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0222
eV/atom
形成能
-0.0643
eV/atom
校正后总能量
-57.5935
eV
原始总能量
-57.5935
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0009
eV
费米能级态密度
9.1865
总磁矩
2.4768
μB

其他信息

原型 ID

AB2C3_5_spg15

分解产物

NiH CoH

计算时间

2023-07-09 23:08:52.570156

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: agm005757376).

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 agm005757376
data_agm005757376
_cell_length_a     4.53985
_cell_length_b     4.53985
_cell_length_c     4.56241
_cell_angle_alpha  99.47342
_cell_angle_beta   99.47354
_cell_angle_gamma  120.01579
_cell_volume       76.88140
_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 0.00008 0.99992 1.00000 1.00000
  Co2 Co 0.66658 0.33342 0.00000 1.00000
  Ni1 Ni 0.83334 0.16666 0.50000 1.00000
  Ni2 Ni 0.33333 0.66667 0.00000 1.00000
  Ni3 Ni 0.16661 0.83339 0.50000 1.00000
  Ni4 Ni 0.50007 0.49993 0.50000 1.00000
  H1 H 0.59052 0.92386 0.75177 1.00000
  H2 H 0.07614 0.40947 0.24823 1.00000
  H3 H 0.91158 0.58428 0.75319 1.00000
  H4 H 0.25093 0.24490 0.75318 1.00000
  H5 H 0.41572 0.08842 0.24681 1.00000
  H6 H 0.75510 0.74907 0.24682 1.00000
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