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Zr4Cd2Hg3

Alexandria ALEX

Alex-ID: agm005654037 · 空间群: C2/m (#12)

基础信息

化学式
Zr4Cd2Hg3
Alex-ID
agm005654037
元素数
3
位点数
9
空间群
C2/m (#12)
晶系
monoclinic
体积
195.59
ų
晶胞参数 a
4.4083
Å
晶胞参数 b
5.3927
Å
晶胞参数 c
9.5197
Å
α 角
72.66
°
β 角
76.61
°
γ 角
65.88
°

组成

元素组成(原子分数)
组成信息
化学式
Zr4Cd2Hg3
Zr
4.00 · 44.4%
Cd
2.00 · 22.2%
Hg
3.00 · 33.3%

能量与稳定性

凸包上方能量
0.0788
eV/atom
形成能
-0.0524
eV/atom
校正后总能量
-37.5938
eV
原始总能量
-37.5938
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0202
eV
费米能级态密度
8.5207
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C4_298_spg12

分解产物

Zr5CdHg4 ZrCd3 ZrHg

计算时间

2023-06-29 08:35:10.055377

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: agm005654037).

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 agm005654037
data_agm005654037
_cell_length_a     4.40830
_cell_length_b     5.39273
_cell_length_c     9.51969
_cell_angle_alpha  72.66192
_cell_angle_beta   76.61248
_cell_angle_gamma  65.87515
_cell_volume       195.58816
_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
  Zr1 Zr 0.66351 0.56663 0.10634 1.00000
  Zr2 Zr 0.00570 0.31713 0.67147 1.00000
  Zr3 Zr 0.99430 0.68287 0.32853 1.00000
  Zr4 Zr 0.33649 0.43337 0.89366 1.00000
  Cd1 Cd 0.32652 0.12131 0.22566 1.00000
  Cd2 Cd 0.67348 0.87869 0.77434 1.00000
  Hg1 Hg 0.33677 0.76223 0.56422 1.00000
  Hg2 Hg 0.00000 0.00000 0.00000 1.00000
  Hg3 Hg 0.66323 0.23777 0.43578 1.00000
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