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Co2RuCl

Alexandria ALEX

Alex-ID: agm004025366 · 空间群: Cm (#8)

基础信息

化学式
Co2RuCl
Alex-ID
agm004025366
元素数
3
位点数
4
空间群
Cm (#8)
晶系
monoclinic
体积
68.51
ų
晶胞参数 a
4.0103
Å
晶胞参数 b
4.0103
Å
晶胞参数 c
6.3562
Å
α 角
85.50
°
β 角
85.50
°
γ 角
42.27
°

组成

元素组成(原子分数)
组成信息
化学式
Co2RuCl
Ru
1.00 · 25.0%
Co
2.00 · 50.0%
Cl
1.00 · 25.0%

能量与稳定性

凸包上方能量
0.6836
eV/atom
形成能
0.3256
eV/atom
校正后总能量
-23.4749
eV
原始总能量
-23.4749
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0101
eV
费米能级态密度
3.7269
总磁矩
5.0763
μB

其他信息

原型 ID

ABC2_7244_spg8

分解产物

Co Ru CoCl2

计算时间

2023-02-15 18:44:05

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: agm004025366).

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 agm004025366
data_agm004025366
_cell_length_a     4.01035
_cell_length_b     4.01035
_cell_length_c     6.35622
_cell_angle_alpha  85.49646
_cell_angle_beta   85.49646
_cell_angle_gamma  42.26782
_cell_volume       68.51300
_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
  Ru1 Ru 0.53456 0.53456 0.56950 1.00000
  Co1 Co 0.07632 0.07632 0.90946 1.00000
  Co2 Co 0.80304 0.80304 0.75954 1.00000
  Cl1 Cl 0.08609 0.08609 0.26150 1.00000
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