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Cd4HgRh

Alexandria ALEX

Alex-ID: agm005890511 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式
Cd4HgRh
Alex-ID
agm005890511
元素数
3
位点数
12
空间群
C2/c (#15)
晶系
monoclinic
体积
261.33
ų
晶胞参数 a
5.7679
Å
晶胞参数 b
7.2528
Å
晶胞参数 c
7.2528
Å
α 角
112.54
°
β 角
101.57
°
γ 角
101.57
°

组成

元素组成（原子分数）
组成信息
化学式
Cd4HgRh
Cd
8.00 · 66.7%
Hg
2.00 · 16.7%
Rh
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.1019
eV/atom
形成能
-0.0142
eV/atom
校正后总能量
-22.9832
eV
原始总能量
-22.9832
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0169
eV
费米能级态密度
6.0875
总磁矩
0.0000
μB

其他信息

原型 ID

ABC4_1160_spg15

分解产物

Cd41Rh8 Hg Cd2Rh

计算时间

2023-07-31 04:35:59.297370

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: agm005890511).

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 agm005890511
data_agm005890511
_cell_length_a     5.76794
_cell_length_b     7.25281
_cell_length_c     7.25281
_cell_angle_alpha  112.53643
_cell_angle_beta   101.56737
_cell_angle_gamma  101.56739
_cell_volume       261.33402
_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
  Cd1 Cd 0.85692 0.61995 0.81269 1.00000
  Cd2 Cd 0.06118 0.92310 0.29112 1.00000
  Cd3 Cd 0.64308 0.18731 0.38005 1.00000
  Cd4 Cd 0.43882 0.70888 0.07690 1.00000
  Cd5 Cd 0.56118 0.29112 0.92310 1.00000
  Cd6 Cd 0.35692 0.81269 0.61995 1.00000
  Cd7 Cd 0.93882 0.07690 0.70888 1.00000
  Cd8 Cd 0.14308 0.38005 0.18731 1.00000
  Hg1 Hg 0.75000 0.61052 0.38947 1.00000
  Hg2 Hg 0.25000 0.38948 0.61053 1.00000
  Rh1 Rh 0.25000 0.99903 0.00097 1.00000
  Rh2 Rh 0.75000 0.00097 0.99903 1.00000
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