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RbCoH6Ru

Alexandria ALEX

Alex-ID: agm007661978 · 空间群: Amm2 (#38)

基础信息

化学式
RbCoH6Ru
Alex-ID
agm007661978
元素数
4
位点数
9
空间群
Amm2 (#38)
晶系
orthorhombic
体积
102.69
ų
晶胞参数 a
4.5882
Å
晶胞参数 b
4.5882
Å
晶胞参数 c
5.3375
Å
α 角
90.00
°
β 角
90.00
°
γ 角
113.95
°

组成

元素组成(原子分数)
组成信息
化学式
RbCoH6Ru
Rb
1.00 · 11.1%
Co
1.00 · 11.1%
H
6.00 · 66.7%
Ru
1.00 · 11.1%

能量与稳定性

凸包上方能量
0.1759
eV/atom
形成能
0.0263
eV/atom
校正后总能量
-36.5690
eV
原始总能量
-36.5690
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0406
eV
费米能级态密度
3.8067
总磁矩
1.5953
μB

其他信息

原型 ID

ABCD6_14_spg149

分解产物

Rb2CoH7 CoH Ru H8Ru3

计算时间

2024-03-15 20:29:45.923934

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: agm007661978).

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 agm007661978
data_agm007661978
_cell_length_a     4.58824
_cell_length_b     4.58824
_cell_length_c     5.33747
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  113.95214
_cell_volume       102.68774
_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
  Rb1 Rb 0.00780 0.99220 0.50000 1.00000
  Co1 Co 0.32681 0.67319 0.00000 1.00000
  H1 H 0.50144 0.49856 0.20575 1.00000
  H2 H 0.97304 0.70644 0.00000 1.00000
  H3 H 0.68853 0.96229 0.00000 1.00000
  H4 H 0.50144 0.49856 0.79425 1.00000
  H5 H 0.29356 0.02696 0.00000 1.00000
  H6 H 0.03771 0.31147 0.00000 1.00000
  Ru1 Ru 0.66989 0.33011 0.00000 1.00000
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