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LiSc

Alexandria ALEX

Alex-ID: agm005488986 · 空间群: Pnma (#62)

基础信息

化学式
LiSc
Alex-ID
agm005488986
元素数
2
位点数
8
空间群
Pnma (#62)
晶系
orthorhombic
体积
171.15
ų
晶胞参数 a
5.0191
Å
晶胞参数 b
5.7058
Å
晶胞参数 c
5.9764
Å
α 角
90.00
°
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
LiSc
Li
4.00 · 50.0%
Sc
4.00 · 50.0%

能量与稳定性

凸包上方能量
0.2670
eV/atom
形成能
0.2670
eV/atom
校正后总能量
-30.8452
eV
原始总能量
-30.8452
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0017
eV
费米能级态密度
11.6850
总磁矩
1.2035
μB

其他信息

原型 ID

AB_9_spg198

分解产物

Sc Li

计算时间

2023-03-19 01:01:20.332913

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: agm005488986).

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 agm005488986
data_agm005488986
_cell_length_a     5.01906
_cell_length_b     5.70584
_cell_length_c     5.97638
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       171.15111
_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 0.25000 0.90322 0.87458 1.00000
  Li2 Li 0.75000 0.59678 0.37458 1.00000
  Li3 Li 0.25000 0.40322 0.62542 1.00000
  Li4 Li 0.75000 0.09678 0.12542 1.00000
  Sc1 Sc 0.25000 0.86057 0.37852 1.00000
  Sc2 Sc 0.75000 0.63943 0.87852 1.00000
  Sc3 Sc 0.25000 0.36057 0.12148 1.00000
  Sc4 Sc 0.75000 0.13943 0.62148 1.00000
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