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Sc(CoH4)2

Alexandria ALEX

Alex-ID: agm007304632 · 空间群: C2 (#5)

基础信息

化学式
Sc(CoH4)2
Alex-ID
agm007304632
元素数
3
位点数
11
空间群
C2 (#5)
晶系
monoclinic
体积
71.03
ų
晶胞参数 a
4.1889
Å
晶胞参数 b
4.2405
Å
晶胞参数 c
4.2407
Å
α 角
70.68
°
β 角
88.23
°
γ 角
88.25
°

组成

元素组成(原子分数)
组成信息
化学式
Sc(CoH4)2
Sc
1.00 · 9.1%
Co
2.00 · 18.2%
H
8.00 · 72.7%

能量与稳定性

凸包上方能量
0.0623
eV/atom
形成能
-0.2240
eV/atom
校正后总能量
-48.9607
eV
原始总能量
-48.9607
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
2.2704
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C8_150_spg8

分解产物

CoH ScCoH6 H2

计算时间

2024-03-10 20:10:25.833093

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: agm007304632).

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 agm007304632
data_agm007304632
_cell_length_a     4.18887
_cell_length_b     4.24050
_cell_length_c     4.24072
_cell_angle_alpha  70.68002
_cell_angle_beta   88.23043
_cell_angle_gamma  88.24969
_cell_volume       71.03490
_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 0.09091 0.17277 0.82706 1.00000
  Co1 Co 0.65105 0.29778 0.33539 1.00000
  Co2 Co 0.53092 0.66463 0.70223 1.00000
  H1 H 0.19735 0.68592 0.85478 1.00000
  H2 H 0.44915 0.96877 0.35348 1.00000
  H3 H 0.82965 0.55565 0.48495 1.00000
  H4 H 0.73280 0.64657 0.03121 1.00000
  H5 H 0.98452 0.14521 0.31390 1.00000
  H6 H 0.35241 0.51508 0.44435 1.00000
  H7 H 0.63320 0.02319 0.70963 1.00000
  H8 H 0.54839 0.29048 0.97698 1.00000
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