CdC2(SN)2

Alexandria ALEX

Alex-ID: agm005285843 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

CdC2(SN)2

Alex-ID

agm005285843

元素数

位点数

空间群

P2_1/c (#14)

晶系

monoclinic

体积

589.62

Å³

晶胞参数 a

13.6890

晶胞参数 b

5.9389

晶胞参数 c

7.9933

α 角

65.14

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

CdC2(SN)2

4.00 · 14.3%

8.00 · 28.6%

能量与稳定性

凸包上方能量

0.2170

eV/atom

形成能

-0.1836

eV/atom

校正后总能量

-179.2652

原始总能量

-173.9575

电子结构

间接带隙

3.2854

直接带隙

3.3566

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C2D2_121_spg14

分解产物

CdSN C SN

计算时间

2023-05-11 06:53:11.004876

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: agm005285843).

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 agm005285843
data_agm005285843
_cell_length_a     13.68905
_cell_length_b     5.93886
_cell_length_c     7.99327
_cell_angle_alpha  65.14024
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       589.61749
_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 0.13134 0.18055 0.90009 1.00000
  Cd2 Cd 0.63134 0.81945 0.59991 1.00000
  Cd3 Cd 0.86866 0.81945 0.09991 1.00000
  Cd4 Cd 0.36866 0.18055 0.40009 1.00000
  C1 C 0.01970 0.73566 0.78407 1.00000
  C2 C 0.51970 0.26434 0.71593 1.00000
  C3 C 0.98030 0.26434 0.21593 1.00000
  C4 C 0.48030 0.73566 0.28407 1.00000
  C5 C 0.24370 0.62641 0.00748 1.00000
  C6 C 0.74370 0.37359 0.49252 1.00000
  C7 C 0.75630 0.37359 0.99252 1.00000
  C8 C 0.25630 0.62641 0.50748 1.00000
  S1 S 0.97285 0.00017 0.76467 1.00000
  S2 S 0.47285 0.99983 0.73533 1.00000
  S3 S 0.02715 0.99983 0.23533 1.00000
  S4 S 0.52715 0.00017 0.26467 1.00000
  S5 S 0.28760 0.35684 0.03297 1.00000
  S6 S 0.78760 0.64316 0.46703 1.00000
  S7 S 0.71240 0.64316 0.96703 1.00000
  S8 S 0.21240 0.35684 0.53297 1.00000
  N1 N 0.05282 0.54740 0.79418 1.00000
  N2 N 0.55282 0.45260 0.70582 1.00000
  N3 N 0.94718 0.45260 0.20582 1.00000
  N4 N 0.44718 0.54740 0.29418 1.00000
  N5 N 0.21302 0.82131 0.98771 1.00000
  N6 N 0.71302 0.17869 0.51229 1.00000
  N7 N 0.78698 0.17869 0.01229 1.00000
  N8 N 0.28698 0.82131 0.48771 1.00000

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