Zn4Cd(PCl2)2

Alexandria ALEX

Alex-ID: agm020089253 · 空间群: P2_1 (#4)

Alexandria Database API

基础信息

化学式

Zn4Cd(PCl2)2

Alex-ID

agm020089253

元素数

位点数

空间群

P2_1 (#4)

晶系

monoclinic

体积

549.89

Å³

晶胞参数 a

7.3129

晶胞参数 b

7.3254

晶胞参数 c

11.3506

α 角

90.01

β 角

90.00

γ 角

64.74

组成

元素组成（原子分数）

组成信息

化学式

Zn4Cd(PCl2)2

8.00 · 36.4%

2.00 · 9.1%

4.00 · 18.2%

8.00 · 36.4%

能量与稳定性

凸包上方能量

0.0461

eV/atom

形成能

-0.8700

eV/atom

校正后总能量

-62.8841

原始总能量

-62.8841

电子结构

间接带隙

2.3289

直接带隙

2.4847

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C4D4_15_spg4

分解产物

Zn3P2 ZnP2 ZnCl2 Cd

计算时间

2025-01-19 03:17:06

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: agm020089253).

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 agm020089253
data_agm020089253
_cell_length_a     7.31288
_cell_length_b     7.32544
_cell_length_c     11.35059
_cell_angle_alpha  90.00747
_cell_angle_beta   89.99927
_cell_angle_gamma  64.73543
_cell_volume       549.88985
_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 0.33987 0.31972 0.20555 1.00000
  Zn2 Zn 0.37437 0.97547 0.43029 1.00000
  Zn3 Zn 0.62571 0.02468 0.93030 1.00000
  Zn4 Zn 0.91308 0.52095 0.39385 1.00000
  Zn5 Zn 0.66004 0.68045 0.70554 1.00000
  Zn6 Zn 0.56196 0.50888 0.97335 1.00000
  Zn7 Zn 0.43755 0.49162 0.47347 1.00000
  Zn8 Zn 0.08675 0.47883 0.89400 1.00000
  Cd1 Cd 0.99506 0.98999 0.19704 1.00000
  Cd2 Cd 0.00509 0.00980 0.69703 1.00000
  P1 P 0.62003 0.67381 0.50716 1.00000
  P2 P 0.26316 0.32230 0.40064 1.00000
  P3 P 0.37993 0.32631 0.00719 1.00000
  P4 P 0.73671 0.67784 0.90062 1.00000
  Cl1 Cl 0.25085 0.66851 0.75946 1.00000
  Cl2 Cl 0.10748 0.29092 0.70966 1.00000
  Cl3 Cl 0.93787 0.07141 0.97135 1.00000
  Cl4 Cl 0.74933 0.33129 0.25956 1.00000
  Cl5 Cl 0.06233 0.92832 0.47130 1.00000
  Cl6 Cl 0.89270 0.70883 0.20954 1.00000
  Cl7 Cl 0.36502 0.87851 0.21281 1.00000
  Cl8 Cl 0.63508 0.12156 0.71285 1.00000

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