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Li3ZnSb3

Alexandria ALEX

Alex-ID: agm003545230 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Li3ZnSb3
Alex-ID
agm003545230
元素数
3
位点数
14
空间群
C2/m (#12)
晶系
monoclinic
体积
343.05
ų
晶胞参数 a
7.6956
Å
晶胞参数 b
7.6956
Å
晶胞参数 c
6.9908
Å
α 角
100.11
°
β 角
100.11
°
γ 角
118.16
°

组成

元素组成（原子分数）
组成信息
化学式
Li3ZnSb3
Li
6.00 · 42.9%
Zn
2.00 · 14.3%
Sb
6.00 · 42.9%

能量与稳定性

凸包上方能量
0.1539
eV/atom
形成能
-0.2456
eV/atom
校正后总能量
-42.2119
eV
原始总能量
-42.2119
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0340
eV
费米能级态密度
0.9356
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C3_427_spg12

分解产物

LiZnSb Sb Li2Sb

计算时间

2022-03-25 11:23:21.356488

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: agm003545230).

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 agm003545230
data_agm003545230
_cell_length_a     7.69564
_cell_length_b     7.69564
_cell_length_c     6.99077
_cell_angle_alpha  100.11199
_cell_angle_beta   100.11199
_cell_angle_gamma  118.15654
_cell_volume       343.05310
_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 0.56372 0.56372 0.32842 1.00000
  Li2 Li 0.11297 0.88703 0.50000 1.00000
  Li3 Li 0.88703 0.11297 0.50000 1.00000
  Li4 Li 0.16716 0.83284 0.00000 1.00000
  Li5 Li 0.83284 0.16716 0.00000 1.00000
  Li6 Li 0.43628 0.43628 0.67158 1.00000
  Zn1 Zn 0.83231 0.83231 0.74793 1.00000
  Zn2 Zn 0.16769 0.16769 0.25207 1.00000
  Sb1 Sb 0.80499 0.80499 0.12868 1.00000
  Sb2 Sb 0.87303 0.49223 0.64268 1.00000
  Sb3 Sb 0.49223 0.87303 0.64268 1.00000
  Sb4 Sb 0.12697 0.50777 0.35732 1.00000
  Sb5 Sb 0.50777 0.12697 0.35732 1.00000
  Sb6 Sb 0.19501 0.19501 0.87132 1.00000
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