导航

HEAS Data Platform · 材料科学计算数据库

CoHg2HRu6

Alexandria ALEX

Alex-ID: agm007658375 · 空间群: R-3m (#166)

基础信息

化学式
CoHg2HRu6
Alex-ID
agm007658375
元素数
4
位点数
10
空间群
R-3m (#166)
晶系
trigonal
体积
148.87
ų
晶胞参数 a
6.6974
Å
晶胞参数 b
6.6974
Å
晶胞参数 c
6.6974
Å
α 角
47.39
°
β 角
47.39
°
γ 角
47.39
°

组成

元素组成(原子分数)
组成信息
化学式
CoHg2HRu6
Co
1.00 · 10.0%
Hg
2.00 · 20.0%
H
1.00 · 10.0%
Ru
6.00 · 60.0%

能量与稳定性

凸包上方能量
0.6504
eV/atom
形成能
0.6409
eV/atom
校正后总能量
-60.3317
eV
原始总能量
-60.3317
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
15.1215
总磁矩
2.2803
μB

其他信息

原型 ID

ABC2D6_1_spg225

分解产物

Co2H HgH4 Ru Hg

计算时间

2024-07-09 21:57:10.502392

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: agm007658375).

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 agm007658375
data_agm007658375
_cell_length_a     6.69735
_cell_length_b     6.69735
_cell_length_c     6.69735
_cell_angle_alpha  47.39048
_cell_angle_beta   47.39048
_cell_angle_gamma  47.39048
_cell_volume       148.87329
_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
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.70096 0.70096 0.70096 1.00000
  Hg2 Hg 0.29904 0.29904 0.29904 1.00000
  H1 H 0.50000 0.50000 0.50000 1.00000
  Ru1 Ru 0.78454 0.27168 0.27168 1.00000
  Ru2 Ru 0.27168 0.27168 0.78454 1.00000
  Ru3 Ru 0.27168 0.78454 0.27168 1.00000
  Ru4 Ru 0.72832 0.21546 0.72832 1.00000
  Ru5 Ru 0.72832 0.72832 0.21546 1.00000
  Ru6 Ru 0.21546 0.72832 0.72832 1.00000
获取直接链接