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ScCo2Cu2H7

Alexandria ALEX

Alex-ID: agm006698147 · 空间群: Immm (#71)

基础信息

化学式
ScCo2Cu2H7
Alex-ID
agm006698147
元素数
4
位点数
12
空间群
Immm (#71)
晶系
orthorhombic
体积
89.63
ų
晶胞参数 a
8.1593
Å
晶胞参数 b
8.1593
Å
晶胞参数 c
8.1593
Å
α 角
155.43
°
β 角
156.59
°
γ 角
34.19
°

组成

元素组成(原子分数)
组成信息
化学式
ScCo2Cu2H7
Sc
1.00 · 8.3%
Co
2.00 · 16.7%
Cu
2.00 · 16.7%
H
7.00 · 58.3%

能量与稳定性

凸包上方能量
0.0733
eV/atom
形成能
-0.1891
eV/atom
校正后总能量
-53.8461
eV
原始总能量
-53.8461
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0154
eV
费米能级态密度
4.2776
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C2D7_10_spg44

分解产物

CoH ScCoH6 Cu

计算时间

2024-02-24 21:21:10

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: agm006698147).

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 agm006698147
data_agm006698147
_cell_length_a     8.15929
_cell_length_b     8.15929
_cell_length_c     8.15929
_cell_angle_alpha  155.42930
_cell_angle_beta   156.59488
_cell_angle_gamma  34.19108
_cell_volume       89.63094
_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 0.50000 0.00000 0.50000 1.00000
  Co1 Co 0.10272 0.60272 0.50000 1.00000
  Co2 Co 0.89728 0.39728 0.50000 1.00000
  Cu1 Cu 0.22472 0.22472 0.00000 1.00000
  Cu2 Cu 0.77528 0.77528 0.00000 1.00000
  H1 H 0.09933 0.09933 0.00000 1.00000
  H2 H 0.78666 0.28666 0.50000 1.00000
  H3 H 0.40909 0.40909 0.00000 1.00000
  H4 H 0.90067 0.90067 0.00000 1.00000
  H5 H 0.21334 0.71334 0.50000 1.00000
  H6 H 0.59091 0.59091 0.00000 1.00000
  H7 H 0.00000 0.50000 0.50000 1.00000
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