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Li2Cd3Hg7

Alexandria ALEX

Alex-ID: agm005604102 · 空间群: P2/m (#10)

Alexandria Database API

基础信息

化学式
Li2Cd3Hg7
Alex-ID
agm005604102
元素数
3
位点数
12
空间群
P2/m (#10)
晶系
monoclinic
体积
288.71
ų
晶胞参数 a
4.9724
Å
晶胞参数 b
5.4041
Å
晶胞参数 c
10.7845
Å
α 角
85.03
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Li2Cd3Hg7
Li
2.00 · 16.7%
Cd
3.00 · 25.0%
Hg
7.00 · 58.3%

能量与稳定性

凸包上方能量
0.0835
eV/atom
形成能
-0.0357
eV/atom
校正后总能量
-9.5527
eV
原始总能量
-9.5527
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0894
eV
费米能级态密度
4.1456
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C7_105_spg10

分解产物

LiCd3 Li3CdHg4 Hg

计算时间

2023-06-13 10:55:11.832719

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: agm005604102).

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 agm005604102
data_agm005604102
_cell_length_a     4.97242
_cell_length_b     5.40413
_cell_length_c     10.78445
_cell_angle_alpha  85.03041
_cell_angle_beta   90.00007
_cell_angle_gamma  89.99975
_cell_volume       288.70614
_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 0.50000 0.37756 0.28704 1.00000
  Li2 Li 0.50000 0.62244 0.71296 1.00000
  Cd1 Cd 0.50000 0.50000 0.00000 1.00000
  Cd2 Cd 0.00000 0.04908 0.35346 1.00000
  Cd3 Cd 1.00000 0.95092 0.64654 1.00000
  Hg1 Hg 0.50000 0.24492 0.55177 1.00000
  Hg2 Hg 0.50000 0.75508 0.44823 1.00000
  Hg3 Hg 0.00000 0.50773 0.17846 1.00000
  Hg4 Hg 0.00000 0.00000 0.00000 1.00000
  Hg5 Hg 1.00000 0.49227 0.82154 1.00000
  Hg6 Hg 0.50000 0.06543 0.82888 1.00000
  Hg7 Hg 0.50000 0.93457 0.17112 1.00000
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