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CoNi2H6Rh

Alexandria ALEX

Alex-ID: agm007444652 · 空间群: P1 (#1)

基础信息

化学式
CoNi2H6Rh
Alex-ID
agm007444652
元素数
4
位点数
10
空间群
P1 (#1)
晶系
triclinic
体积
69.74
ų
晶胞参数 a
4.4784
Å
晶胞参数 b
4.3897
Å
晶胞参数 c
4.6601
Å
α 角
66.73
°
β 角
61.36
°
γ 角
62.95
°

组成

元素组成(原子分数)
组成信息
化学式
CoNi2H6Rh
Co
1.00 · 10.0%
Ni
2.00 · 20.0%
H
6.00 · 60.0%
Rh
1.00 · 10.0%

能量与稳定性

凸包上方能量
0.1090
eV/atom
形成能
0.0195
eV/atom
校正后总能量
-45.2860
eV
原始总能量
-45.2860
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0013
eV
费米能级态密度
6.3523
总磁矩
0.3585
μB

其他信息

原型 ID

ABC2D6_391_spg1

分解产物

Ni3H4 NiH CoH H8Rh3

计算时间

2024-03-05 14:22:11.170076

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: agm007444652).

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 agm007444652
data_agm007444652
_cell_length_a     4.47843
_cell_length_b     4.38968
_cell_length_c     4.66007
_cell_angle_alpha  66.73132
_cell_angle_beta   61.35611
_cell_angle_gamma  62.94736
_cell_volume       69.74242
_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 0.84554 0.64542 0.66538 1.00000
  Ni1 Ni 0.52196 0.62623 0.29391 1.00000
  Ni2 Ni 0.42489 0.28251 0.88537 1.00000
  H1 H 0.82256 0.02299 0.69002 1.00000
  H2 H 0.20830 0.99778 0.21058 1.00000
  H3 H 0.93287 0.57942 0.28977 1.00000
  H4 H 0.68761 0.34645 0.03427 1.00000
  H5 H 0.44638 0.70967 0.65615 1.00000
  H6 H 0.24639 0.33329 0.61078 1.00000
  Rh1 Rh 0.04889 0.93390 0.96630 1.00000
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