导航

HEAS Data Platform · 材料科学计算数据库

Na4Li2Cd3

Alexandria ALEX

Alex-ID: agm005671024 · 空间群: C2/c (#15)

基础信息

化学式
Na4Li2Cd3
Alex-ID
agm005671024
元素数
3
位点数
18
空间群
C2/c (#15)
晶系
monoclinic
体积
447.35
ų
晶胞参数 a
6.2450
Å
晶胞参数 b
9.1868
Å
晶胞参数 c
9.1868
Å
α 角
58.09
°
β 角
90.86
°
γ 角
90.86
°

组成

元素组成(原子分数)
组成信息
化学式
Na4Li2Cd3
Na
8.00 · 44.4%
Li
4.00 · 22.2%
Cd
6.00 · 33.3%

能量与稳定性

凸包上方能量
0.0750
eV/atom
形成能
-0.0567
eV/atom
校正后总能量
-24.7702
eV
原始总能量
-24.7702
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0011
eV
费米能级态密度
9.7775
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C4_644_spg15

分解产物

Na6Cd7 LiCd Na

计算时间

2023-06-27 09:17:01.059237

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: agm005671024).

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 agm005671024
data_agm005671024
_cell_length_a     6.24501
_cell_length_b     9.18677
_cell_length_c     9.18677
_cell_angle_alpha  58.09075
_cell_angle_beta   90.85571
_cell_angle_gamma  90.85571
_cell_volume       447.34792
_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 0.50089 0.86121 0.19716 1.00000
  Na2 Na 0.99911 0.80284 0.13879 1.00000
  Na3 Na 0.49911 0.13879 0.80284 1.00000
  Na4 Na 0.00089 0.19716 0.86121 1.00000
  Na5 Na 0.00813 0.16342 0.52633 1.00000
  Na6 Na 0.49187 0.47367 0.83658 1.00000
  Na7 Na 0.99187 0.83658 0.47367 1.00000
  Na8 Na 0.50813 0.52633 0.16342 1.00000
  Li1 Li 0.50989 0.16746 0.46910 1.00000
  Li2 Li 0.99011 0.53090 0.83254 1.00000
  Li3 Li 0.49011 0.83254 0.53090 1.00000
  Li4 Li 0.00989 0.46910 0.16746 1.00000
  Cd1 Cd 0.75146 0.18854 0.18235 1.00000
  Cd2 Cd 0.74854 0.81765 0.81146 1.00000
  Cd3 Cd 0.24854 0.81146 0.81765 1.00000
  Cd4 Cd 0.25146 0.18235 0.18854 1.00000
  Cd5 Cd 0.25000 0.50266 0.49734 1.00000
  Cd6 Cd 0.75000 0.49734 0.50266 1.00000
获取直接链接