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GeH8Ru2Rh

Alexandria ALEX

Alex-ID: agm007474176 · 空间群: C2/m (#12)

基础信息

化学式
GeH8Ru2Rh
Alex-ID
agm007474176
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
101.80
ų
晶胞参数 a
2.8183
Å
晶胞参数 b
5.4137
Å
晶胞参数 c
7.1855
Å
α 角
97.99
°
β 角
101.20
°
γ 角
104.98
°

组成

元素组成(原子分数)
组成信息
化学式
GeH8Ru2Rh
Ge
1.00 · 8.3%
H
8.00 · 66.7%
Ru
2.00 · 16.7%
Rh
1.00 · 8.3%

能量与稳定性

凸包上方能量
0.1652
eV/atom
形成能
0.0732
eV/atom
校正后总能量
-55.5603
eV
原始总能量
-55.5603
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
3.5145
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D8_674_spg2

分解产物

H8Ru3 Ge2Rh3 Ge3Ru2 H2

计算时间

2024-03-16 03:19:30.239618

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: agm007474176).

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 agm007474176
data_agm007474176
_cell_length_a     2.81834
_cell_length_b     5.41368
_cell_length_c     7.18549
_cell_angle_alpha  97.98789
_cell_angle_beta   101.20423
_cell_angle_gamma  104.97719
_cell_volume       101.79912
_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
  Ge1 Ge 0.00053 0.00082 0.00039 1.00000
  H1 H 0.13622 0.67095 0.60376 1.00000
  H2 H 0.20356 0.53144 0.87564 1.00000
  H3 H 0.86262 0.32721 0.39540 1.00000
  H4 H 0.79702 0.46977 0.12451 1.00000
  H5 H 0.40976 0.21660 0.60091 1.00000
  H6 H 0.58991 0.78246 0.39936 1.00000
  H7 H 0.93405 0.14201 0.72201 1.00000
  H8 H 0.06643 0.85859 0.27844 1.00000
  Ru1 Ru 0.57627 0.29934 0.85238 1.00000
  Ru2 Ru 0.42422 0.70165 0.14771 1.00000
  Rh1 Rh 0.49941 0.49916 0.49951 1.00000
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