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Li8CdHg

Alexandria ALEX

Alex-ID: agm084589547 · 空间群: Pm (#6)

基础信息

化学式
Li8CdHg
Alex-ID
agm084589547
元素数
3
位点数
10
空间群
Pm (#6)
晶系
monoclinic
体积
182.49
ų
晶胞参数 a
4.8498
Å
晶胞参数 b
5.1053
Å
晶胞参数 c
7.7440
Å
α 角
72.13
°
β 角
90.02
°
γ 角
89.98
°

组成

元素组成(原子分数)
组成信息
化学式
Li8CdHg
Li
8.00 · 80.0%
Cd
1.00 · 10.0%
Hg
1.00 · 10.0%

能量与稳定性

凸包上方能量
0.0043
eV/atom
形成能
-0.1759
eV/atom
校正后总能量
-18.3539
eV
原始总能量
-18.3539
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0250
eV
费米能级态密度
3.7694
总磁矩
0.0000
μB

其他信息

原型 ID

ABC8_344_spg5

分解产物

Li4Cd Li4Hg

计算时间

2025-03-01 07:36:17

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: agm084589547).

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 agm084589547
data_agm084589547
_cell_length_a     4.84984
_cell_length_b     5.10531
_cell_length_c     7.74396
_cell_angle_alpha  72.12995
_cell_angle_beta   90.02159
_cell_angle_gamma  89.97821
_cell_volume       182.48913
_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
  Li1 Li 0.00003 0.22548 0.64386 1.00000
  Li2 Li 0.50033 0.68448 0.06790 1.00000
  Li3 Li 0.99954 0.80459 0.43606 1.00000
  Li4 Li 0.50033 0.27982 0.84913 1.00000
  Li5 Li 0.00044 0.62011 0.85276 1.00000
  Li6 Li 0.49962 0.07893 0.25632 1.00000
  Li7 Li 0.99987 0.41959 0.24922 1.00000
  Li8 Li 0.49994 0.88373 0.64580 1.00000
  Cd1 Cd 0.00025 0.02982 0.03915 1.00000
  Hg1 Hg 0.49967 0.47346 0.45980 1.00000
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