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HgH2Rh

Alexandria ALEX

Alex-ID: agm005723038 · 空间群: C2/c (#15)

基础信息

化学式
HgH2Rh
Alex-ID
agm005723038
元素数
3
位点数
8
空间群
C2/c (#15)
晶系
monoclinic
体积
102.61
ų
晶胞参数 a
5.0590
Å
晶胞参数 b
5.3455
Å
晶胞参数 c
4.9422
Å
α 角
76.72
°
β 角
59.22
°
γ 角
63.34
°

组成

元素组成(原子分数)
组成信息
化学式
HgH2Rh
Hg
2.00 · 25.0%
H
4.00 · 50.0%
Rh
2.00 · 25.0%

能量与稳定性

凸包上方能量
0.0680
eV/atom
形成能
-0.0002
eV/atom
校正后总能量
-28.3857
eV
原始总能量
-28.3857
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0453
eV
费米能级态密度
2.0427
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2_8830_spg15

分解产物

H8Rh3 Hg Rh

计算时间

2023-07-09 22:41:03.126376

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: agm005723038).

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 agm005723038
data_agm005723038
_cell_length_a     5.05900
_cell_length_b     5.34555
_cell_length_c     4.94222
_cell_angle_alpha  76.72218
_cell_angle_beta   59.21523
_cell_angle_gamma  63.33694
_cell_volume       102.61089
_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
  Hg1 Hg 0.88689 0.25000 0.22622 1.00000
  Hg2 Hg 0.11311 0.75000 0.77378 1.00000
  H1 H 0.19817 0.52315 0.28322 1.00000
  H2 H 0.51862 0.97685 0.28322 1.00000
  H3 H 0.80183 0.47685 0.71678 1.00000
  H4 H 0.48138 0.02315 0.71678 1.00000
  Rh1 Rh 0.22176 0.25000 0.55648 1.00000
  Rh2 Rh 0.77824 0.75000 0.44352 1.00000
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