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Li2Zn2Ag2Hg

Alexandria ALEX

Alex-ID: agm004555554 · 空间群: C2/m (#12)

基础信息

化学式
Li2Zn2Ag2Hg
Alex-ID
agm004555554
元素数
4
位点数
7
空间群
C2/m (#12)
晶系
monoclinic
体积
116.52
ų
晶胞参数 a
4.1084
Å
晶胞参数 b
4.9010
Å
晶胞参数 c
6.4450
Å
α 角
97.75
°
β 角
90.00
°
γ 角
114.78
°

组成

元素组成(原子分数)
组成信息
化学式
Li2Zn2Ag2Hg
Li
2.00 · 28.6%
Zn
2.00 · 28.6%
Ag
2.00 · 28.6%
Hg
1.00 · 14.3%

能量与稳定性

凸包上方能量
0.0380
eV/atom
形成能
-0.1671
eV/atom
校正后总能量
-13.6172
eV
原始总能量
-13.6172
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.1314
eV
费米能级态密度
2.0473
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C2D2_140_spg12

分解产物

LiZn2Ag LiZn2Ag3 LiHg

计算时间

2022-06-22 06:47:52.658431

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: agm004555554).

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 agm004555554
data_agm004555554
_cell_length_a     4.10844
_cell_length_b     4.90099
_cell_length_c     6.44498
_cell_angle_alpha  97.74546
_cell_angle_beta   90.00000
_cell_angle_gamma  114.78051
_cell_volume       116.51760
_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 0.70445 0.40891 0.15022 1.00000
  Li2 Li 0.29555 0.59109 0.84978 1.00000
  Zn1 Zn 0.13810 0.27619 0.42984 1.00000
  Zn2 Zn 0.86190 0.72381 0.57016 1.00000
  Ag1 Ag 0.59005 0.18009 0.70515 1.00000
  Ag2 Ag 0.40995 0.81991 0.29485 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
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