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Cs2Rb2CoH6

Alexandria ALEX

Alex-ID: agm004585508 · 空间群: C2/m (#12)

基础信息

化学式
Cs2Rb2CoH6
Alex-ID
agm004585508
元素数
4
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
304.77
ų
晶胞参数 a
8.1175
Å
晶胞参数 b
8.1175
Å
晶胞参数 c
6.3957
Å
α 角
91.60
°
β 角
91.60
°
γ 角
133.53
°

组成

元素组成(原子分数)
组成信息
化学式
Cs2Rb2CoH6
Cs
2.00 · 18.2%
Rb
2.00 · 18.2%
Co
1.00 · 9.1%
H
6.00 · 54.5%

能量与稳定性

凸包上方能量
0.0773
eV/atom
形成能
-0.1627
eV/atom
校正后总能量
-31.9997
eV
原始总能量
-31.9997
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
2.4514
总磁矩
0.0002
μB

其他信息

原型 ID

AB2C2D6_592_spg12

分解产物

Rb3CoH6 CsH Co

计算时间

2022-06-27 07:59:41.845661

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: agm004585508).

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 agm004585508
data_agm004585508
_cell_length_a     8.11750
_cell_length_b     8.11750
_cell_length_c     6.39575
_cell_angle_alpha  91.59777
_cell_angle_beta   91.59777
_cell_angle_gamma  133.53247
_cell_volume       304.77328
_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
  Cs1 Cs 0.36352 0.63648 0.50000 1.00000
  Cs2 Cs 0.63648 0.36352 0.50000 1.00000
  Rb1 Rb 0.88128 0.11872 0.00000 1.00000
  Rb2 Rb 0.11872 0.88128 0.00000 1.00000
  Co1 Co 0.00000 0.00000 0.50000 1.00000
  H1 H 0.82633 0.82633 0.66433 1.00000
  H2 H 0.04775 0.19646 0.62732 1.00000
  H3 H 0.17367 0.17367 0.33567 1.00000
  H4 H 0.19646 0.04775 0.62732 1.00000
  H5 H 0.95225 0.80354 0.37268 1.00000
  H6 H 0.80354 0.95225 0.37268 1.00000
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