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Cr2Co

Alexandria ALEX

Alex-ID: agm005444557 · 空间群: Cm (#8)

基础信息

化学式
Cr2Co
Alex-ID
agm005444557
元素数
2
位点数
6
空间群
Cm (#8)
晶系
monoclinic
体积
67.25
ų
晶胞参数 a
4.8191
Å
晶胞参数 b
4.8191
Å
晶胞参数 c
6.1012
Å
α 角
75.29
°
β 角
75.29
°
γ 角
29.47
°

组成

元素组成(原子分数)
组成信息
化学式
Cr2Co
Cr
4.00 · 66.7%
Co
2.00 · 33.3%

能量与稳定性

凸包上方能量
0.1604
eV/atom
形成能
0.1604
eV/atom
校正后总能量
-51.7785
eV
原始总能量
-51.7785
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0115
eV
费米能级态密度
7.2012
总磁矩
0.0000
μB

其他信息

原型 ID

AB2_2010_spg12

分解产物

Co Cr

计算时间

2023-03-20 15:27:50.560939

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: agm005444557).

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 agm005444557
data_agm005444557
_cell_length_a     4.81909
_cell_length_b     4.81909
_cell_length_c     6.10115
_cell_angle_alpha  75.28867
_cell_angle_beta   75.28867
_cell_angle_gamma  29.46687
_cell_volume       67.25488
_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
  Cr1 Cr 0.60408 0.60408 0.27447 1.00000
  Cr2 Cr 0.93675 0.93675 0.61445 1.00000
  Cr3 Cr 0.66906 0.66906 0.66190 1.00000
  Cr4 Cr 0.28483 0.28483 0.95845 1.00000
  Co1 Co 0.00515 0.00515 0.99635 1.00000
  Co2 Co 0.33346 0.33346 0.32771 1.00000
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