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Li6CdPd2

Alexandria ALEX

Alex-ID: agm077952794 · 空间群: C2/m (#12)

基础信息

化学式
Li6CdPd2
Alex-ID
agm077952794
元素数
3
位点数
9
空间群
C2/m (#12)
晶系
monoclinic
体积
139.96
ų
晶胞参数 a
5.0257
Å
晶胞参数 b
5.0257
Å
晶胞参数 c
8.3865
Å
α 角
63.91
°
β 角
116.09
°
γ 角
131.00
°

组成

元素组成(原子分数)
组成信息
化学式
Li6CdPd2
Li
6.00 · 66.7%
Cd
1.00 · 11.1%
Pd
2.00 · 22.2%

能量与稳定性

凸包上方能量
0.0088
eV/atom
形成能
-0.3235
eV/atom
校正后总能量
-25.7034
eV
原始总能量
-25.7034
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.1983
eV
费米能级态密度
2.9338
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C6_1044_spg71

分解产物

Li2Cd Li2Pd

计算时间

2025-01-09 16:56:49

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: agm077952794).

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 agm077952794
data_agm077952794
_cell_length_a     5.02574
_cell_length_b     5.02574
_cell_length_c     8.38652
_cell_angle_alpha  63.90843
_cell_angle_beta   116.09157
_cell_angle_gamma  130.99643
_cell_volume       139.96185
_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 0.84471 0.15529 0.94879 1.00000
  Li2 Li 0.15529 0.84471 0.05121 1.00000
  Li3 Li 0.85578 0.14422 0.62558 1.00000
  Li4 Li 0.14422 0.85578 0.37442 1.00000
  Li5 Li 0.80856 0.19144 0.24648 1.00000
  Li6 Li 0.19144 0.80856 0.75352 1.00000
  Cd1 Cd 0.50000 0.50000 0.50000 1.00000
  Pd1 Pd 0.48526 0.51474 0.15786 1.00000
  Pd2 Pd 0.51474 0.48526 0.84214 1.00000
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