CdGe4C8(S5N)2

Alexandria ALEX

Alex-ID: agm005256876 · 空间群: I-4 (#82)

Alexandria Database API

基础信息

化学式

CdGe4C8(S5N)2

Alex-ID

agm005256876

元素数

位点数

空间群

I-4 (#82)

晶系

tetragonal

体积

648.47

Å³

晶胞参数 a

11.5593

晶胞参数 b

11.5593

晶胞参数 c

11.5593

α 角

139.38

β 角

139.38

γ 角

58.80

组成

元素组成（原子分数）

组成信息

化学式

CdGe4C8(S5N)2

1.00 · 4.0%

4.00 · 16.0%

8.00 · 32.0%

10.00 · 40.0%

2.00 · 8.0%

能量与稳定性

凸包上方能量

1.1877

eV/atom

形成能

0.7004

eV/atom

校正后总能量

-132.8533

原始总能量

-126.2187

电子结构

间接带隙

0.0000

直接带隙

0.0282

费米能级态密度

9.2345

总磁矩

0.3814

μB

其他信息

原型 ID

AB2C4D8E10_7_spg82

分解产物

Ge(SN)2 GeS2 CdS C SN

计算时间

2023-05-10 12:44:53.455271

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: agm005256876).

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 agm005256876
data_agm005256876
_cell_length_a     11.55931
_cell_length_b     11.55931
_cell_length_c     11.55931
_cell_angle_alpha  139.38023
_cell_angle_beta   139.38023
_cell_angle_gamma  58.79555
_cell_volume       648.47442
_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 0.25000 0.75000 0.50000 1.00000
  Ge1 Ge 0.38958 0.68793 0.95292 1.00000
  Ge2 Ge 0.73501 0.43665 0.04708 1.00000
  Ge3 Ge 0.31207 0.26499 0.70164 1.00000
  Ge4 Ge 0.56335 0.61042 0.29836 1.00000
  C1 C 0.85937 0.89344 0.88656 1.00000
  C2 C 0.00688 0.97281 0.11344 1.00000
  C3 C 0.10656 0.99312 0.96593 1.00000
  C4 C 0.02719 0.14063 0.03407 1.00000
  C5 C 0.58296 0.31110 0.41923 1.00000
  C6 C 0.89187 0.16372 0.58077 1.00000
  C7 C 0.68890 0.10813 0.27186 1.00000
  C8 C 0.83628 0.41704 0.72814 1.00000
  S1 S 0.44163 0.81737 0.26145 1.00000
  S2 S 0.55592 0.18018 0.73855 1.00000
  S3 S 0.18263 0.44408 0.62426 1.00000
  S4 S 0.81982 0.55837 0.37574 1.00000
  S5 S 0.22191 0.88236 0.87309 1.00000
  S6 S 0.00927 0.34882 0.12691 1.00000
  S7 S 0.11764 0.99073 0.33955 1.00000
  S8 S 0.65118 0.77809 0.66045 1.00000
  S9 S 0.63586 0.63586 0.00000 1.00000
  S10 S 0.36414 0.36414 0.00000 1.00000
  N1 N 0.00000 0.00000 0.00000 1.00000
  N2 N 0.75000 0.25000 0.50000 1.00000

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