CdSO5

Alexandria ALEX

Alex-ID: agm005257980 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

CdSO5

Alex-ID

agm005257980

元素数

位点数

空间群

P2_1/c (#14)

晶系

monoclinic

体积

418.56

Å³

晶胞参数 a

8.3564

晶胞参数 b

6.8633

晶胞参数 c

8.0756

α 角

64.65

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

CdSO5

4.00 · 14.3%

20.00 · 71.4%

能量与稳定性

凸包上方能量

0.3323

eV/atom

形成能

-1.3802

eV/atom

校正后总能量

-158.0127

原始总能量

-141.3130

电子结构

间接带隙

0.0541

直接带隙

0.0736

费米能级态密度

14.1891

总磁矩

8.1829

μB

其他信息

原型 ID

ABC5_223_spg2

分解产物

CdO4 CdSO4 SO12

计算时间

2023-05-12 05:29:32.755673

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: agm005257980).

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 agm005257980
data_agm005257980
_cell_length_a     8.35637
_cell_length_b     6.86331
_cell_length_c     8.07559
_cell_angle_alpha  64.65038
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       418.55837
_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 0.76654 0.27635 0.50715 1.00000
  Cd2 Cd 0.26654 0.72365 0.99285 1.00000
  Cd3 Cd 0.23346 0.72365 0.49285 1.00000
  Cd4 Cd 0.73346 0.27635 0.00715 1.00000
  S1 S 0.08806 0.24358 0.25568 1.00000
  S2 S 0.58806 0.75642 0.24432 1.00000
  S3 S 0.91194 0.75642 0.74432 1.00000
  S4 S 0.41194 0.24358 0.75568 1.00000
  O1 O 0.96295 0.13687 0.19299 1.00000
  O2 O 0.46295 0.86313 0.30701 1.00000
  O3 O 0.03705 0.86313 0.80701 1.00000
  O4 O 0.53705 0.13687 0.69299 1.00000
  O5 O 0.18143 0.07852 0.40672 1.00000
  O6 O 0.68143 0.92148 0.09328 1.00000
  O7 O 0.81857 0.92148 0.59328 1.00000
  O8 O 0.31857 0.07852 0.90672 1.00000
  O9 O 0.00794 0.38846 0.32970 1.00000
  O10 O 0.50794 0.61154 0.17030 1.00000
  O11 O 0.99206 0.61154 0.67030 1.00000
  O12 O 0.49206 0.38846 0.82970 1.00000
  O13 O 0.19448 0.37530 0.10165 1.00000
  O14 O 0.69448 0.62470 0.39835 1.00000
  O15 O 0.80552 0.62470 0.89835 1.00000
  O16 O 0.30552 0.37530 0.60165 1.00000
  O17 O 0.63243 0.28225 0.26176 1.00000
  O18 O 0.13243 0.71775 0.23824 1.00000
  O19 O 0.36757 0.71775 0.73824 1.00000
  O20 O 0.86757 0.28225 0.76176 1.00000

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