CdH8C2S2(N2Cl)2

Alexandria ALEX

Alex-ID: agm005258090 · 空间群: Pmn2_1 (#31)

Alexandria Database API

基础信息

化学式

CdH8C2S2(N2Cl)2

Alex-ID

agm005258090

元素数

位点数

空间群

Pmn2_1 (#31)

晶系

orthorhombic

体积

554.29

Å³

晶胞参数 a

13.2239

晶胞参数 b

5.9567

晶胞参数 c

7.0367

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

CdH8C2S2(N2Cl)2

2.00 · 5.3%

16.00 · 42.1%

4.00 · 10.5%

8.00 · 21.1%

4.00 · 10.5%

能量与稳定性

凸包上方能量

0.0474

eV/atom

形成能

-0.6613

eV/atom

校正后总能量

-200.8539

原始总能量

-198.2001

电子结构

间接带隙

3.5210

直接带隙

3.6055

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C2D2E4F8_8_spg31

分解产物

H4NCl CS14 H7C3N6Cl Cd(NCl)2 CdS C

计算时间

2024-10-05 11:02:40

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: agm005258090).

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 agm005258090
data_agm005258090
_cell_length_a     13.22385
_cell_length_b     5.95671
_cell_length_c     7.03674
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       554.28878
_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 0.50000 0.26307 0.49454 1.00000
  Cd2 Cd 0.00000 0.73693 0.99454 1.00000
  H1 H 0.08889 0.40402 0.58475 1.00000
  H2 H 0.91111 0.40402 0.58475 1.00000
  H3 H 0.41111 0.59598 0.08475 1.00000
  H4 H 0.58889 0.59598 0.08475 1.00000
  H5 H 0.12000 0.11758 0.59566 1.00000
  H6 H 0.88000 0.11758 0.59566 1.00000
  H7 H 0.38000 0.88242 0.09566 1.00000
  H8 H 0.62000 0.88242 0.09566 1.00000
  H9 H 0.20981 0.66891 0.53655 1.00000
  H10 H 0.79019 0.66891 0.53655 1.00000
  H11 H 0.29019 0.33109 0.03655 1.00000
  H12 H 0.70981 0.33109 0.03655 1.00000
  H13 H 0.33819 0.60387 0.56031 1.00000
  H14 H 0.66181 0.60387 0.56031 1.00000
  H15 H 0.16181 0.39613 0.06031 1.00000
  H16 H 0.83819 0.39613 0.06031 1.00000
  C1 C 0.24023 0.33512 0.57692 1.00000
  C2 C 0.75977 0.33512 0.57692 1.00000
  C3 C 0.25977 0.66488 0.07692 1.00000
  C4 C 0.74023 0.66488 0.07692 1.00000
  S1 S 0.32797 0.12356 0.60668 1.00000
  S2 S 0.67203 0.12356 0.60668 1.00000
  S3 S 0.17203 0.87644 0.10668 1.00000
  S4 S 0.82797 0.87644 0.10668 1.00000
  N1 N 0.14216 0.27987 0.57955 1.00000
  N2 N 0.85784 0.27987 0.57955 1.00000
  N3 N 0.35784 0.72013 0.07955 1.00000
  N4 N 0.64216 0.72013 0.07955 1.00000
  N5 N 0.26454 0.55066 0.55474 1.00000
  N6 N 0.73546 0.55066 0.55474 1.00000
  N7 N 0.23546 0.44934 0.05474 1.00000
  N8 N 0.76454 0.44934 0.05474 1.00000
  Cl1 Cl 0.50000 0.24152 0.12603 1.00000
  Cl2 Cl 0.00000 0.75848 0.62603 1.00000
  Cl3 Cl 0.50000 0.68917 0.54851 1.00000
  Cl4 Cl 0.00000 0.31083 0.04851 1.00000

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