ZnCd6(Sb2I3)2

Alexandria ALEX

Alex-ID: agm021268258 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式

ZnCd6(Sb2I3)2

Alex-ID

agm021268258

元素数

位点数

空间群

C2/c (#15)

晶系

monoclinic

体积

2,576.80

Å³

晶胞参数 a

13.7013

晶胞参数 b

13.7013

晶胞参数 c

13.7310

α 角

89.57

β 角

90.43

γ 角

88.64

组成

元素组成（原子分数）

组成信息

化学式

ZnCd6(Sb2I3)2

4.00 · 5.9%

24.00 · 35.3%

16.00 · 23.5%

24.00 · 35.3%

能量与稳定性

凸包上方能量

0.0073

eV/atom

形成能

-0.3353

eV/atom

校正后总能量

-153.2415

原始总能量

-153.2415

电子结构

间接带隙

1.2916

直接带隙

1.3747

费米能级态密度

-0.0031

总磁矩

0.0000

μB

其他信息

原型 ID

AB4C6D6_3_spg15

分解产物

Cd4Sb2I3 ZnSb ZnI2 Sb

计算时间

2025-01-30 17:28:41

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: agm021268258).

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 agm021268258
data_agm021268258
_cell_length_a     13.70132
_cell_length_b     13.70132
_cell_length_c     13.73104
_cell_angle_alpha  89.56528
_cell_angle_beta   90.43472
_cell_angle_gamma  88.64494
_cell_volume       2576.80173
_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
  Zn1 Zn 0.76291 0.28569 0.65745 1.00000
  Zn2 Zn 0.23709 0.71431 0.34255 1.00000
  Zn3 Zn 0.71431 0.23709 0.15745 1.00000
  Zn4 Zn 0.28569 0.76291 0.84255 1.00000
  Cd1 Cd 0.00616 0.24985 0.52477 1.00000
  Cd2 Cd 0.25438 0.47841 0.52661 1.00000
  Cd3 Cd 0.99591 0.49907 0.75192 1.00000
  Cd4 Cd 0.99384 0.75015 0.47523 1.00000
  Cd5 Cd 0.74562 0.52159 0.47339 1.00000
  Cd6 Cd 0.00409 0.50093 0.24808 1.00000
  Cd7 Cd 0.52159 0.74562 0.02661 1.00000
  Cd8 Cd 0.50093 0.00409 0.25192 1.00000
  Cd9 Cd 0.75015 0.99384 0.02477 1.00000
  Cd10 Cd 0.47841 0.25438 0.97339 1.00000
  Cd11 Cd 0.49907 0.99591 0.74808 1.00000
  Cd12 Cd 0.24985 0.00616 0.97523 1.00000
  Cd13 Cd 0.04801 0.04801 0.25000 1.00000
  Cd14 Cd 0.47951 0.75379 0.51385 1.00000
  Cd15 Cd 0.75379 0.47951 0.98615 1.00000
  Cd16 Cd 0.95199 0.95199 0.75000 1.00000
  Cd17 Cd 0.52049 0.24621 0.48615 1.00000
  Cd18 Cd 0.24621 0.52049 0.01385 1.00000
  Cd19 Cd 0.26257 0.03387 0.48040 1.00000
  Cd20 Cd 0.50657 0.50657 0.75000 1.00000
  Cd21 Cd 0.03387 0.26257 0.01960 1.00000
  Cd22 Cd 0.73743 0.96613 0.51960 1.00000
  Cd23 Cd 0.49343 0.49343 0.25000 1.00000
  Cd24 Cd 0.96613 0.73743 0.98040 1.00000
  Sb1 Sb 0.05762 0.44196 0.56586 1.00000
  Sb2 Sb 0.94238 0.55804 0.43414 1.00000
  Sb3 Sb 0.55804 0.94238 0.06586 1.00000
  Sb4 Sb 0.44196 0.05762 0.93414 1.00000
  Sb5 Sb 0.06153 0.06671 0.45298 1.00000
  Sb6 Sb 0.43960 0.55575 0.56330 1.00000
  Sb7 Sb 0.95039 0.43300 0.94001 1.00000
  Sb8 Sb 0.93847 0.93329 0.54702 1.00000
  Sb9 Sb 0.56040 0.44425 0.43670 1.00000
  Sb10 Sb 0.04961 0.56700 0.05999 1.00000
  Sb11 Sb 0.44425 0.56040 0.06330 1.00000
  Sb12 Sb 0.56700 0.04961 0.44001 1.00000
  Sb13 Sb 0.93329 0.93847 0.95298 1.00000
  Sb14 Sb 0.55575 0.43960 0.93670 1.00000
  Sb15 Sb 0.43300 0.95039 0.55999 1.00000
  Sb16 Sb 0.06671 0.06153 0.04702 1.00000
  I1 I 0.92127 0.20218 0.73596 1.00000
  I2 I 0.30981 0.25405 0.53222 1.00000
  I3 I 0.23550 0.58359 0.79778 1.00000
  I4 I 0.07873 0.79782 0.26404 1.00000
  I5 I 0.69019 0.74595 0.46778 1.00000
  I6 I 0.76450 0.41641 0.20222 1.00000
  I7 I 0.74595 0.69019 0.03222 1.00000
  I8 I 0.41641 0.76450 0.29778 1.00000
  I9 I 0.79782 0.07873 0.23596 1.00000
  I10 I 0.25405 0.30981 0.96778 1.00000
  I11 I 0.58359 0.23550 0.70222 1.00000
  I12 I 0.20218 0.92127 0.76404 1.00000
  I13 I 0.79342 0.26138 0.46895 1.00000
  I14 I 0.24470 0.52193 0.30532 1.00000
  I15 I 0.94065 0.70669 0.76167 1.00000
  I16 I 0.20658 0.73862 0.53105 1.00000
  I17 I 0.75530 0.47807 0.69468 1.00000
  I18 I 0.05935 0.29331 0.23833 1.00000
  I19 I 0.47807 0.75530 0.80532 1.00000
  I20 I 0.29331 0.05935 0.26167 1.00000
  I21 I 0.73862 0.20658 0.96895 1.00000
  I22 I 0.52193 0.24470 0.19468 1.00000
  I23 I 0.70669 0.94065 0.73833 1.00000
  I24 I 0.26138 0.79342 0.03105 1.00000

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