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Li12Pd6Pt

Alexandria ALEX

Alex-ID: agm006113546 · 空间群: R-3 (#148)

基础信息

化学式
Li12Pd6Pt
Alex-ID
agm006113546
元素数
3
位点数
19
空间群
R-3 (#148)
晶系
trigonal
体积
292.71
ų
晶胞参数 a
6.6412
Å
晶胞参数 b
6.6412
Å
晶胞参数 c
6.6412
Å
α 角
91.23
°
β 角
91.23
°
γ 角
91.23
°

组成

元素组成(原子分数)
组成信息
化学式
Li12Pd6Pt
Li
12.00 · 63.2%
Pd
6.00 · 31.6%
Pt
1.00 · 5.3%

能量与稳定性

凸包上方能量
0.0904
eV/atom
形成能
-0.3415
eV/atom
校正后总能量
-66.6988
eV
原始总能量
-66.6988
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0270
eV
费米能级态密度
5.1055
总磁矩
0.0000
μB

其他信息

原型 ID

AB6C12_24_spg148

分解产物

Li2Pd Li2Pt LiPd

计算时间

2023-08-25 22:29:22.880410

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: agm006113546).

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 agm006113546
data_agm006113546
_cell_length_a     6.64119
_cell_length_b     6.64119
_cell_length_c     6.64119
_cell_angle_alpha  91.22626
_cell_angle_beta   91.22626
_cell_angle_gamma  91.22627
_cell_volume       292.70788
_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 0.47396 0.19116 0.57854 1.00000
  Li2 Li 0.19116 0.57854 0.47396 1.00000
  Li3 Li 0.57854 0.47396 0.19116 1.00000
  Li4 Li 0.52604 0.80884 0.42146 1.00000
  Li5 Li 0.80884 0.42146 0.52604 1.00000
  Li6 Li 0.42146 0.52604 0.80884 1.00000
  Li7 Li 0.85664 0.97376 0.62772 1.00000
  Li8 Li 0.37228 0.14336 0.02624 1.00000
  Li9 Li 0.02624 0.37228 0.14336 1.00000
  Li10 Li 0.14336 0.02624 0.37228 1.00000
  Li11 Li 0.62772 0.85664 0.97376 1.00000
  Li12 Li 0.97376 0.62772 0.85664 1.00000
  Pd1 Pd 0.11699 0.27144 0.72038 1.00000
  Pd2 Pd 0.72856 0.27962 0.88301 1.00000
  Pd3 Pd 0.27962 0.88301 0.72856 1.00000
  Pd4 Pd 0.88301 0.72856 0.27962 1.00000
  Pd5 Pd 0.27144 0.72038 0.11699 1.00000
  Pd6 Pd 0.72038 0.11699 0.27144 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
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