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Li4In3Hg4

Alexandria ALEX

Alex-ID: agm005705253 · 空间群: P2/m (#10)

Alexandria Database API

基础信息

化学式
Li4In3Hg4
Alex-ID
agm005705253
元素数
3
位点数
11
空间群
P2/m (#10)
晶系
monoclinic
体积
233.86
ų
晶胞参数 a
3.2516
Å
晶胞参数 b
10.2558
Å
晶胞参数 c
10.1961
Å
α 角
130.76
°
β 角
108.09
°
γ 角
90.60
°

组成

元素组成（原子分数）
组成信息
化学式
Li4In3Hg4
Li
4.00 · 36.4%
In
3.00 · 27.3%
Hg
4.00 · 36.4%

能量与稳定性

凸包上方能量
0.0143
eV/atom
形成能
-0.2303
eV/atom
校正后总能量
-19.9411
eV
原始总能量
-19.9411
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
3.2969
总磁矩
0.0000
μB

其他信息

原型 ID

A3B4C4_220_spg10

分解产物

Li4InHg3 Li5InHg6 In

计算时间

2023-06-29 21:41:16.346224

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: agm005705253).

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 agm005705253
data_agm005705253
_cell_length_a     3.25160
_cell_length_b     10.25582
_cell_length_c     10.19612
_cell_angle_alpha  130.75664
_cell_angle_beta   108.08869
_cell_angle_gamma  90.60032
_cell_volume       233.85504
_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 0.07171 0.21961 0.56859 1.00000
  Li2 Li 0.92829 0.78039 0.43141 1.00000
  Li3 Li 0.48395 0.77891 0.98197 1.00000
  Li4 Li 0.51605 0.22109 0.01803 1.00000
  In1 In 0.77756 0.85221 0.77182 1.00000
  In2 In 0.22244 0.14779 0.22818 1.00000
  In3 In 0.00000 0.50000 0.00000 1.00000
  Hg1 Hg 0.32712 0.50525 0.33639 1.00000
  Hg2 Hg 0.70577 0.09772 0.70664 1.00000
  Hg3 Hg 0.67288 0.49475 0.66361 1.00000
  Hg4 Hg 0.29423 0.90228 0.29336 1.00000
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