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CdH2SO5

Alexandria ALEX

Alex-ID: agm007142902 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式
CdH2SO5
Alex-ID
agm007142902
元素数
4
位点数
18
空间群
C2/c (#15)
晶系
monoclinic
体积
216.69
ų
晶胞参数 a
5.4184
Å
晶胞参数 b
5.4184
Å
晶胞参数 c
8.2387
Å
α 角
74.44
°
β 角
105.56
°
γ 角
80.21
°

组成

元素组成（原子分数）
组成信息
化学式
CdH2SO5
Cd
2.00 · 11.1%
H
4.00 · 22.2%
S
2.00 · 11.1%
O
10.00 · 55.6%

能量与稳定性

凸包上方能量
0.0005
eV/atom
形成能
-1.7652
eV/atom
校正后总能量
-104.4163
eV
原始总能量
-96.0664
eV

电子结构

间接带隙
3.5837
eV
直接带隙
3.5887
eV
费米能级态密度
0.0000
总磁矩
-0.0001
μB

其他信息

原型 ID

ABC2D5_64_spg15

分解产物

CdH2SO5

计算时间

2024-12-27 20:24:06

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: agm007142902).

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
原始 CIF 数据 
# CIF generated by HEAS from Alexandria entry agm007142902
data_agm007142902
_cell_length_a     5.41836
_cell_length_b     5.41836
_cell_length_c     8.23872
_cell_angle_alpha  74.43687
_cell_angle_beta   105.56313
_cell_angle_gamma  80.20667
_cell_volume       216.69482
_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 0.00000 0.00000 1.00000
  Cd2 Cd 0.00000 0.50000 0.50000 1.00000
  H1 H 0.56184 0.36758 0.71775 1.00000
  H2 H 0.36758 0.56184 0.78225 1.00000
  H3 H 0.43816 0.63242 0.28225 1.00000
  H4 H 0.63242 0.43816 0.21775 1.00000
  S1 S 0.91759 0.91759 0.75000 1.00000
  S2 S 0.08241 0.08241 0.25000 1.00000
  O1 O 0.82234 0.81027 0.60459 1.00000
  O2 O 0.81027 0.82234 0.89541 1.00000
  O3 O 0.17766 0.18973 0.39541 1.00000
  O4 O 0.18973 0.17766 0.10459 1.00000
  O5 O 0.21696 0.83160 0.82089 1.00000
  O6 O 0.83160 0.21696 0.67911 1.00000
  O7 O 0.78304 0.16840 0.17911 1.00000
  O8 O 0.16840 0.78304 0.32089 1.00000
  O9 O 0.39579 0.39579 0.75000 1.00000
  O10 O 0.60421 0.60421 0.25000 1.00000
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