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CdP4Cl

Alexandria ALEX

Alex-ID: agm005508993 · 空间群: P-1 (#2)

基础信息

化学式
CdP4Cl
Alex-ID
agm005508993
元素数
3
位点数
12
空间群
P-1 (#2)
晶系
triclinic
体积
340.69
ų
晶胞参数 a
4.6915
Å
晶胞参数 b
8.9831
Å
晶胞参数 c
8.7318
Å
α 角
73.37
°
β 角
75.07
°
γ 角
86.07
°

组成

元素组成(原子分数)
组成信息
化学式
CdP4Cl
P
8.00 · 66.7%
Cl
2.00 · 16.7%
Cd
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.1390
eV/atom
形成能
-0.2619
eV/atom
校正后总能量
-50.7766
eV
原始总能量
-50.7766
eV

电子结构

间接带隙
1.0878
eV
直接带隙
1.1286
eV
费米能级态密度
-0.0077
总磁矩
0.0000
μB

其他信息

原型 ID

ABC4_2280_spg2

分解产物

CdP2 P CdCl2

计算时间

2023-04-25 04:12:35

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: agm005508993).

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 agm005508993
data_agm005508993
_cell_length_a     4.69154
_cell_length_b     8.98308
_cell_length_c     8.73184
_cell_angle_alpha  73.36723
_cell_angle_beta   75.06770
_cell_angle_gamma  86.07466
_cell_volume       340.68873
_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
  P1 P 0.32980 0.27556 0.16885 1.00000
  P2 P 0.67020 0.72444 0.83115 1.00000
  P3 P 0.11629 0.39893 0.96911 1.00000
  P4 P 0.88371 0.60107 0.03089 1.00000
  P5 P 0.92498 0.03515 0.10617 1.00000
  P6 P 0.07502 0.96485 0.89383 1.00000
  P7 P 0.73559 0.25682 0.97631 1.00000
  P8 P 0.26441 0.74318 0.02369 1.00000
  Cl1 Cl 0.75699 0.34364 0.50284 1.00000
  Cl2 Cl 0.24301 0.65636 0.49716 1.00000
  Cd1 Cd 0.57408 0.51043 0.69989 1.00000
  Cd2 Cd 0.42592 0.48957 0.30011 1.00000
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