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Li2ScZn4

Alexandria ALEX

Alex-ID: agm024453853 · 空间群: R-3m (#166)

基础信息

化学式
Li2ScZn4
Alex-ID
agm024453853
元素数
3
位点数
7
空间群
R-3m (#166)
晶系
trigonal
体积
111.34
ų
晶胞参数 a
4.4236
Å
晶胞参数 b
4.4236
Å
晶胞参数 c
7.0422
Å
α 角
71.98
°
β 角
108.02
°
γ 角
120.12
°

组成

元素组成(原子分数)
组成信息
化学式
Li2ScZn4
Li
2.00 · 28.6%
Sc
1.00 · 14.3%
Zn
4.00 · 57.1%

能量与稳定性

凸包上方能量
0.0321
eV/atom
形成能
-0.2393
eV/atom
校正后总能量
-16.9471
eV
原始总能量
-16.9471
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
3.8162
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C4_1633_spg166

分解产物

ScZn2 LiZn

计算时间

2025-05-05 06:13:24

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: agm024453853).

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 agm024453853
data_agm024453853
_cell_length_a     4.42355
_cell_length_b     4.42355
_cell_length_c     7.04220
_cell_angle_alpha  71.97578
_cell_angle_beta   108.02422
_cell_angle_gamma  120.11560
_cell_volume       111.34120
_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 0.85359 0.14641 0.05923 1.00000
  Li2 Li 0.14641 0.85359 0.94077 1.00000
  Sc1 Sc 0.00000 0.00000 0.50000 1.00000
  Zn1 Zn 0.41876 0.58124 0.75779 1.00000
  Zn2 Zn 0.58124 0.41876 0.24221 1.00000
  Zn3 Zn 0.27470 0.72530 0.32253 1.00000
  Zn4 Zn 0.72530 0.27470 0.67747 1.00000
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