导航

HEAS Data Platform · 材料科学计算数据库

Li2AlAg8

Alexandria ALEX

Alex-ID: agm003515744 · 空间群: C2/m (#12)

基础信息

化学式
Li2AlAg8
Alex-ID
agm003515744
元素数
3
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
187.85
ų
晶胞参数 a
4.3536
Å
晶胞参数 b
6.0865
Å
晶胞参数 c
7.5773
Å
α 角
101.85
°
β 角
106.70
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Li2AlAg8
Li
2.00 · 18.2%
Al
1.00 · 9.1%
Ag
8.00 · 72.7%

能量与稳定性

凸包上方能量
0.0450
eV/atom
形成能
-0.0910
eV/atom
校正后总能量
-31.3838
eV
原始总能量
-31.3838
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
2.8266
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C8_278_spg12

分解产物

LiAg3 LiAlAg2 Ag

计算时间

2022-04-25 17:25:57.967055

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: agm003515744).

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 agm003515744
data_agm003515744
_cell_length_a     4.35359
_cell_length_b     6.08648
_cell_length_c     7.57733
_cell_angle_alpha  101.84514
_cell_angle_beta   106.69500
_cell_angle_gamma  90.00000
_cell_volume       187.85270
_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 0.77604 0.35377 0.55208 1.00000
  Li2 Li 0.22396 0.64623 0.44792 1.00000
  Al1 Al 0.50000 0.00000 0.00000 1.00000
  Ag1 Ag 0.40642 0.55308 0.81284 1.00000
  Ag2 Ag 0.67835 0.91521 0.35670 1.00000
  Ag3 Ag 0.85806 0.80769 0.71613 1.00000
  Ag4 Ag 0.95484 0.26770 0.90969 1.00000
  Ag5 Ag 0.14194 0.19231 0.28387 1.00000
  Ag6 Ag 0.32165 0.08479 0.64330 1.00000
  Ag7 Ag 0.59358 0.44692 0.18716 1.00000
  Ag8 Ag 0.04516 0.73230 0.09031 1.00000
获取直接链接