Na(Li6Cd)2

Alexandria ALEX

Alex-ID: agm005778162 · 空间群: P4/nbm (#125)

Alexandria Database API

基础信息

化学式

Na(Li6Cd)2

Alex-ID

agm005778162

元素数

位点数

空间群

P4/nbm (#125)

晶系

tetragonal

体积

632.90

Å³

晶胞参数 a

5.5320

晶胞参数 b

5.5320

晶胞参数 c

20.6807

α 角

90.00

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

Na(Li6Cd)2

2.00 · 6.7%

24.00 · 80.0%

4.00 · 13.3%

能量与稳定性

凸包上方能量

0.1477

eV/atom

形成能

0.0497

eV/atom

校正后总能量

-50.7720

原始总能量

-50.7720

电子结构

间接带隙

0.0000

直接带隙

0.0014

费米能级态密度

13.7182

总磁矩

0.0001

μB

其他信息

原型 ID

AB2C12_70_spg125

分解产物

Li4Cd Li7Cd Na

计算时间

2023-07-17 08:03:27.483406

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: agm005778162).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005778162
data_agm005778162
_cell_length_a     5.53203
_cell_length_b     5.53203
_cell_length_c     20.68067
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00345
_cell_volume       632.89688
_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
  Na1 Na 0.50000 0.00000 0.00000 1.00000
  Na2 Na 0.00000 0.50000 0.00000 1.00000
  Li1 Li 0.50000 0.50000 0.76688 1.00000
  Li2 Li 0.00000 0.00000 0.76688 1.00000
  Li3 Li 0.68837 0.81163 0.86124 1.00000
  Li4 Li 0.18837 0.68837 0.86124 1.00000
  Li5 Li 0.00000 0.00000 0.35082 1.00000
  Li6 Li 0.31163 0.81163 0.13876 1.00000
  Li7 Li 0.82372 0.32372 0.55963 1.00000
  Li8 Li 0.50000 0.50000 0.35082 1.00000
  Li9 Li 0.31163 0.18837 0.86124 1.00000
  Li10 Li 0.81163 0.68837 0.13876 1.00000
  Li11 Li 0.32372 0.17628 0.55963 1.00000
  Li12 Li 0.67628 0.17628 0.44037 1.00000
  Li13 Li 1.00000 0.00000 0.64918 1.00000
  Li14 Li 0.17628 0.32372 0.44037 1.00000
  Li15 Li 0.18837 0.31163 0.13876 1.00000
  Li16 Li 0.82372 0.67628 0.44037 1.00000
  Li17 Li 0.67628 0.82372 0.55963 1.00000
  Li18 Li 1.00000 0.00000 0.23312 1.00000
  Li19 Li 0.17628 0.67628 0.55963 1.00000
  Li20 Li 0.50000 0.50000 0.64918 1.00000
  Li21 Li 0.81163 0.31163 0.86124 1.00000
  Li22 Li 0.50000 0.50000 0.23312 1.00000
  Li23 Li 0.32372 0.82372 0.44037 1.00000
  Li24 Li 0.68837 0.18837 0.13876 1.00000
  Cd1 Cd 0.50000 0.00000 0.29802 1.00000
  Cd2 Cd 0.00000 0.50000 0.29802 1.00000
  Cd3 Cd 1.00000 0.50000 0.70198 1.00000
  Cd4 Cd 0.50000 0.00000 0.70198 1.00000

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