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Na12Cd2Hg

Alexandria ALEX

Alex-ID: agm005778488 · 空间群: P4/nbm (#125)

Alexandria Database API

基础信息

化学式
Na12Cd2Hg
Alex-ID
agm005778488
元素数
3
位点数
30
空间群
P4/nbm (#125)
晶系
tetragonal
体积
1,095.26
ų
晶胞参数 a
6.7061
Å
晶胞参数 b
6.7061
Å
晶胞参数 c
24.3541
Å
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
Na12Cd2Hg
Na
24.00 · 80.0%
Cd
4.00 · 13.3%
Hg
2.00 · 6.7%

能量与稳定性

凸包上方能量
0.1301
eV/atom
形成能
0.0658
eV/atom
校正后总能量
-34.0989
eV
原始总能量
-34.0989
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
13.2202
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C12_69_spg125

分解产物

Na6Cd7 Na8Hg3 Na

计算时间

2023-07-20 01:47:44.478790

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: agm005778488).

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 agm005778488
data_agm005778488
_cell_length_a     6.70614
_cell_length_b     6.70614
_cell_length_c     24.35413
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1095.26094
_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 0.50000 0.80874 1.00000
  Na2 Na 1.00000 0.00000 0.80874 1.00000
  Na3 Na 0.74999 0.75001 0.91523 1.00000
  Na4 Na 0.24999 0.74999 0.91523 1.00000
  Na5 Na 1.00000 0.00000 0.32117 1.00000
  Na6 Na 0.25001 0.75001 0.08477 1.00000
  Na7 Na 0.81994 0.31994 0.56659 1.00000
  Na8 Na 0.50000 0.50000 0.32117 1.00000
  Na9 Na 0.25001 0.24999 0.91523 1.00000
  Na10 Na 0.75001 0.74999 0.08477 1.00000
  Na11 Na 0.31994 0.18006 0.56659 1.00000
  Na12 Na 0.68006 0.18006 0.43341 1.00000
  Na13 Na 0.00000 0.00000 0.67883 1.00000
  Na14 Na 0.18006 0.31994 0.43341 1.00000
  Na15 Na 0.24999 0.25001 0.08477 1.00000
  Na16 Na 0.81994 0.68006 0.43341 1.00000
  Na17 Na 0.68006 0.81994 0.56659 1.00000
  Na18 Na 0.00000 0.00000 0.19126 1.00000
  Na19 Na 0.18006 0.68006 0.56659 1.00000
  Na20 Na 0.50000 0.50000 0.67883 1.00000
  Na21 Na 0.75001 0.25001 0.91523 1.00000
  Na22 Na 0.50000 0.50000 0.19126 1.00000
  Na23 Na 0.31994 0.81994 0.43341 1.00000
  Na24 Na 0.74999 0.24999 0.08477 1.00000
  Cd1 Cd 0.50000 0.00000 0.19381 1.00000
  Cd2 Cd 0.00000 0.50000 0.19381 1.00000
  Cd3 Cd 1.00000 0.50000 0.80619 1.00000
  Cd4 Cd 0.50000 0.00000 0.80619 1.00000
  Hg1 Hg 0.50000 0.00000 0.00000 1.00000
  Hg2 Hg 0.00000 0.50000 0.00000 1.00000
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