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Ru2Cl

Alexandria ALEX

Alex-ID: agm005472017 · 空间群: C2/m (#12)

基础信息

化学式
Ru2Cl
Alex-ID
agm005472017
元素数
2
位点数
6
空间群
C2/m (#12)
晶系
monoclinic
体积
119.23
ų
晶胞参数 a
5.0616
Å
晶胞参数 b
5.0616
Å
晶胞参数 c
9.6793
Å
α 角
63.60
°
β 角
63.60
°
γ 角
32.86
°

组成

元素组成(原子分数)
组成信息
化学式
Ru2Cl
Ru
4.00 · 66.7%
Cl
2.00 · 33.3%

能量与稳定性

凸包上方能量
0.4929
eV/atom
形成能
0.0554
eV/atom
校正后总能量
-39.2790
eV
原始总能量
-39.2789
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0866
eV
费米能级态密度
5.5048
总磁矩
0.0000
μB

其他信息

原型 ID

AB2_2260_spg12

分解产物

RuCl3 Ru

计算时间

2023-03-20 14:02:59.925637

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: agm005472017).

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 agm005472017
data_agm005472017
_cell_length_a     5.06164
_cell_length_b     5.06164
_cell_length_c     9.67925
_cell_angle_alpha  63.59946
_cell_angle_beta   63.59946
_cell_angle_gamma  32.86117
_cell_volume       119.22609
_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 0.88031 0.88031 0.12756 1.00000
  Ru2 Ru 0.37672 0.37672 0.90528 1.00000
  Ru3 Ru 0.11969 0.11969 0.87244 1.00000
  Ru4 Ru 0.62328 0.62328 0.09472 1.00000
  Cl1 Cl 0.05174 0.05174 0.66278 1.00000
  Cl2 Cl 0.94826 0.94826 0.33722 1.00000
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