导航

HEAS Data Platform · 材料科学计算数据库

LiAcSi3

Alexandria ALEX

Alex-ID: agm003728811 · 空间群: Cmcm (#63)

基础信息

化学式
LiAcSi3
Alex-ID
agm003728811
元素数
3
位点数
10
空间群
Cmcm (#63)
晶系
orthorhombic
体积
218.15
ų
晶胞参数 a
3.9743
Å
晶胞参数 b
4.6008
Å
晶胞参数 c
12.1501
Å
α 角
100.91
°
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
LiAcSi3
Li
2.00 · 20.0%
Ac
2.00 · 20.0%
Si
6.00 · 60.0%

能量与稳定性

凸包上方能量
0.0904
eV/atom
形成能
-0.3489
eV/atom
校正后总能量
-48.0717
eV
原始总能量
-48.0717
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0256
eV
费米能级态密度
3.7663
总磁矩
0.0000
μB

其他信息

原型 ID

ABC3_312_spg63

分解产物

LiAcSi2 Si

计算时间

2022-04-16 03:18:36.495146

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: agm003728811).

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 agm003728811
data_agm003728811
_cell_length_a     3.97430
_cell_length_b     4.60084
_cell_length_c     12.15006
_cell_angle_alpha  100.91392
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       218.14707
_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 0.79524 0.59049 1.00000
  Li2 Li 0.75000 0.20476 0.40951 1.00000
  Ac1 Ac 0.25000 0.07695 0.15390 1.00000
  Ac2 Ac 0.75000 0.92305 0.84610 1.00000
  Si1 Si 0.25000 0.37096 0.74193 1.00000
  Si2 Si 0.75000 0.62904 0.25807 1.00000
  Si3 Si 0.25000 0.47272 0.94544 1.00000
  Si4 Si 0.75000 0.52728 0.05456 1.00000
  Si5 Si 0.75000 0.31595 0.63191 1.00000
  Si6 Si 0.25000 0.68405 0.36809 1.00000
获取直接链接