导航

HEAS Data Platform · 材料科学计算数据库

Cd4Sb2I3

Alexandria ALEX

Alex-ID: agm005657641 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式
Cd4Sb2I3
Alex-ID
agm005657641
元素数
3
位点数
18
空间群
C2/c (#15)
晶系
monoclinic
体积
722.50
ų
晶胞参数 a
7.2623
Å
晶胞参数 b
10.1200
Å
晶胞参数 c
10.1200
Å
α 角
83.09
°
β 角
98.88
°
γ 角
98.88
°

组成

元素组成（原子分数）
组成信息
化学式
Cd4Sb2I3
Cd
8.00 · 44.4%
Sb
4.00 · 22.2%
I
6.00 · 33.3%

能量与稳定性

凸包上方能量
0.1337
eV/atom
形成能
-0.1977
eV/atom
校正后总能量
-36.7379
eV
原始总能量
-36.7379
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0938
eV
费米能级态密度
5.7054
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C4_738_spg15

分解产物

Cd4Sb2I3

计算时间

2023-06-26 20:58:32.640738

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: agm005657641).

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 agm005657641
data_agm005657641
_cell_length_a     7.26231
_cell_length_b     10.12005
_cell_length_c     10.12005
_cell_angle_alpha  83.09031
_cell_angle_beta   98.87853
_cell_angle_gamma  98.87853
_cell_volume       722.49925
_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 0.61165 0.20001 0.02194 1.00000
  Cd2 Cd 0.88835 0.97806 0.79999 1.00000
  Cd3 Cd 0.38835 0.79999 0.97806 1.00000
  Cd4 Cd 0.11165 0.02194 0.20001 1.00000
  Cd5 Cd 0.90836 0.35485 0.33142 1.00000
  Cd6 Cd 0.59164 0.66858 0.64515 1.00000
  Cd7 Cd 0.09164 0.64515 0.66858 1.00000
  Cd8 Cd 0.40836 0.33142 0.35485 1.00000
  Sb1 Sb 0.60553 0.43327 0.13340 1.00000
  Sb2 Sb 0.89447 0.86660 0.56673 1.00000
  Sb3 Sb 0.39447 0.56673 0.86660 1.00000
  Sb4 Sb 0.10553 0.13340 0.43327 1.00000
  I1 I 0.02658 0.20850 0.94843 1.00000
  I2 I 0.47342 0.05157 0.79150 1.00000
  I3 I 0.97342 0.79150 0.05157 1.00000
  I4 I 0.52658 0.94843 0.20850 1.00000
  I5 I 0.75000 0.40742 0.59258 1.00000
  I6 I 0.25000 0.59258 0.40742 1.00000
获取直接链接