CdH8C4(S2N3)2

Alexandria ALEX

Alex-ID: agm003229488 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

CdH8C4(S2N3)2

Alex-ID

agm003229488

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

327.52

Å³

晶胞参数 a

4.1260

晶胞参数 b

8.0382

晶胞参数 c

10.2471

α 角

91.03

β 角

99.15

γ 角

102.17

组成

元素组成（原子分数）

组成信息

化学式

CdH8C4(S2N3)2

1.00 · 4.3%

8.00 · 34.8%

4.00 · 17.4%

6.00 · 26.1%

能量与稳定性

凸包上方能量

0.0748

eV/atom

形成能

-0.4086

eV/atom

校正后总能量

-137.3585

原始总能量

-134.7046

电子结构

间接带隙

3.1361

直接带隙

3.2851

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB4C4D6E8_0_spg2

分解产物

H9C6N11 H8S5N2 CS14 CdS C

计算时间

2021-12-10 16:26:12.385346

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: agm003229488).

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 agm003229488
data_agm003229488
_cell_length_a     4.12597
_cell_length_b     8.03818
_cell_length_c     10.24714
_cell_angle_alpha  91.02742
_cell_angle_beta   99.15418
_cell_angle_gamma  102.16549
_cell_volume       327.51960
_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 0.00000 0.00000 0.00000 1.00000
  H1 H 0.39450 0.52211 0.87195 1.00000
  H2 H 0.60550 0.47789 0.12805 1.00000
  H3 H 0.38538 0.49641 0.70219 1.00000
  H4 H 0.61462 0.50359 0.29781 1.00000
  H5 H 0.65369 0.10119 0.72619 1.00000
  H6 H 0.34631 0.89881 0.27381 1.00000
  H7 H 0.50190 0.24432 0.61556 1.00000
  H8 H 0.49810 0.75568 0.38444 1.00000
  C1 C 0.52112 0.30270 0.81251 1.00000
  C2 C 0.47888 0.69730 0.18749 1.00000
  C3 C 0.89811 0.82148 0.69315 1.00000
  C4 C 0.10189 0.17852 0.30685 1.00000
  S1 S 0.92362 0.68952 0.57630 1.00000
  S2 S 0.07638 0.31048 0.42370 1.00000
  S3 S 0.59567 0.23801 0.97384 1.00000
  S4 S 0.40433 0.76199 0.02616 1.00000
  N1 N 0.56731 0.21134 0.71064 1.00000
  N2 N 0.58656 0.55311 0.20676 1.00000
  N3 N 0.41344 0.44689 0.79324 1.00000
  N4 N 0.43269 0.78866 0.28936 1.00000
  N5 N 0.87607 0.91950 0.77840 1.00000
  N6 N 0.12393 0.08050 0.22160 1.00000

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