导航

HEAS Data Platform · 材料科学计算数据库

Li12Tl2Ag5

Alexandria ALEX

Alex-ID: agm003370375 · 空间群: C2/m (#12)

基础信息

化学式
Li12Tl2Ag5
Alex-ID
agm003370375
元素数
3
位点数
19
空间群
C2/m (#12)
晶系
monoclinic
体积
341.23
ų
晶胞参数 a
7.0560
Å
晶胞参数 b
7.7256
Å
晶胞参数 c
7.0575
Å
α 角
86.05
°
β 角
90.00
°
γ 角
117.17
°

组成

元素组成(原子分数)
组成信息
化学式
Li12Tl2Ag5
Li
12.00 · 63.2%
Tl
2.00 · 10.5%
Ag
5.00 · 26.3%

能量与稳定性

凸包上方能量
0.0869
eV/atom
形成能
-0.1268
eV/atom
校正后总能量
-44.3638
eV
原始总能量
-44.3638
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
5.8329
总磁矩
0.0000
μB

其他信息

原型 ID

A2B5C12_185_spg12

分解产物

Li8Ag5 Li8Tl3 LiAg

计算时间

2022-02-07 01:41:38.273147

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: agm003370375).

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 agm003370375
data_agm003370375
_cell_length_a     7.05596
_cell_length_b     7.72560
_cell_length_c     7.05747
_cell_angle_alpha  86.05271
_cell_angle_beta   90.00000
_cell_angle_gamma  117.17186
_cell_volume       341.23066
_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 0.81804 0.63608 0.11683 1.00000
  Li2 Li 0.02890 0.64332 0.77168 1.00000
  Li3 Li 0.61443 0.64332 0.77168 1.00000
  Li4 Li 0.14922 0.77621 0.37032 1.00000
  Li5 Li 0.62700 0.77621 0.37032 1.00000
  Li6 Li 0.44653 0.89306 0.70267 1.00000
  Li7 Li 0.55347 0.10694 0.29733 1.00000
  Li8 Li 0.85078 0.22379 0.62968 1.00000
  Li9 Li 0.37300 0.22379 0.62968 1.00000
  Li10 Li 0.97110 0.35668 0.22832 1.00000
  Li11 Li 0.38557 0.35668 0.22832 1.00000
  Li12 Li 0.18196 0.36392 0.88317 1.00000
  Tl1 Tl 0.78300 1.00000 1.00000 1.00000
  Tl2 Tl 0.21700 0.00000 0.00000 1.00000
  Ag1 Ag 0.25428 0.50856 0.51448 1.00000
  Ag2 Ag 0.34297 0.68594 0.08384 1.00000
  Ag3 Ag 0.00000 0.00000 0.50000 1.00000
  Ag4 Ag 0.65703 0.31406 0.91616 1.00000
  Ag5 Ag 0.74572 0.49144 0.48552 1.00000
获取直接链接