Cd(Ge2Pt)4

Alexandria ALEX

Alex-ID: agm097441141 · 空间群: Cm (#8)

Alexandria Database API

基础信息

化学式

Cd(Ge2Pt)4

Alex-ID

agm097441141

元素数

位点数

空间群

Cm (#8)

晶系

monoclinic

体积

257.08

Å³

晶胞参数 a

4.4131

晶胞参数 b

8.2533

晶胞参数 c

8.2540

α 角

119.64

β 角

98.90

γ 角

81.10

组成

元素组成（原子分数）

组成信息

化学式

Cd(Ge2Pt)4

1.00 · 7.7%

8.00 · 61.5%

4.00 · 30.8%

能量与稳定性

凸包上方能量

0.1702

eV/atom

形成能

-0.1477

eV/atom

校正后总能量

-64.1351

原始总能量

-64.1351

电子结构

间接带隙

0.0000

直接带隙

0.0447

费米能级态密度

6.0874

总磁矩

0.0000

μB

其他信息

原型 ID

AB4C8_426_spg2

分解产物

Cd6Pt Ge3Pt2 Ge

计算时间

2025-06-15 14:09:18

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: agm097441141).

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 agm097441141
data_agm097441141
_cell_length_a     4.41308
_cell_length_b     8.25330
_cell_length_c     8.25400
_cell_angle_alpha  119.63506
_cell_angle_beta   98.90424
_cell_angle_gamma  81.09567
_cell_volume       257.08319
_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
  Cd1 Cd 0.64075 0.01783 0.98193 1.00000
  Ge1 Ge 0.20330 0.21309 0.38383 1.00000
  Ge2 Ge 0.34137 0.22297 0.77715 1.00000
  Ge3 Ge 0.21776 0.62523 0.37465 1.00000
  Ge4 Ge 0.20312 0.61631 0.78697 1.00000
  Ge5 Ge 0.65231 0.40380 0.13446 1.00000
  Ge6 Ge 0.72979 0.33638 0.66346 1.00000
  Ge7 Ge 0.73487 0.80976 0.19037 1.00000
  Ge8 Ge 0.65206 0.86553 0.59605 1.00000
  Pt1 Pt 0.20038 0.89142 0.10868 1.00000
  Pt2 Pt 0.04806 0.98420 0.49732 1.00000
  Pt3 Pt 0.04798 0.50279 0.01582 1.00000
  Pt4 Pt 0.82824 0.51069 0.48932 1.00000

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