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ScCo5H11

Alexandria ALEX

Alex-ID: agm005582425 · 空间群: C2/m (#12)

基础信息

化学式
ScCo5H11
Alex-ID
agm005582425
元素数
3
位点数
17
空间群
C2/m (#12)
晶系
monoclinic
体积
109.88
ų
晶胞参数 a
4.5874
Å
晶胞参数 b
5.1211
Å
晶胞参数 c
5.1211
Å
α 角
94.17
°
β 角
105.88
°
γ 角
105.88
°

组成

元素组成(原子分数)
组成信息
化学式
ScCo5H11
Sc
1.00 · 5.9%
Co
5.00 · 29.4%
H
11.00 · 64.7%

能量与稳定性

凸包上方能量
0.1360
eV/atom
形成能
-0.0641
eV/atom
校正后总能量
-78.6765
eV
原始总能量
-78.6765
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0016
eV
费米能级态密度
10.7689
总磁矩
2.2407
μB

其他信息

原型 ID

AB5C11_19_spg12

分解产物

CoH ScCoH6 H2

计算时间

2023-06-08 20:35:12.530276

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: agm005582425).

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 agm005582425
data_agm005582425
_cell_length_a     4.58744
_cell_length_b     5.12113
_cell_length_c     5.12113
_cell_angle_alpha  94.16751
_cell_angle_beta   105.87790
_cell_angle_gamma  105.87789
_cell_volume       109.88086
_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
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  Co1 Co 0.70426 0.00982 0.36824 1.00000
  Co2 Co 0.29574 0.99018 0.63176 1.00000
  Co3 Co 0.29574 0.63176 0.99018 1.00000
  Co4 Co 0.70426 0.36824 0.00982 1.00000
  Co5 Co 0.00000 0.50000 0.50000 1.00000
  H1 H 0.37602 0.69267 0.69267 1.00000
  H2 H 0.62398 0.30733 0.30733 1.00000
  H3 H 0.67147 0.16113 0.67806 1.00000
  H4 H 0.32853 0.83887 0.32194 1.00000
  H5 H 0.32853 0.32194 0.83887 1.00000
  H6 H 0.67147 0.67806 0.16113 1.00000
  H7 H 0.50000 0.00000 0.00000 1.00000
  H8 H 0.91091 0.82609 0.56373 1.00000
  H9 H 0.08909 0.17391 0.43627 1.00000
  H10 H 0.08909 0.43627 0.17391 1.00000
  H11 H 0.91091 0.56373 0.82609 1.00000
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