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Cd(P3H4)2

Alexandria ALEX

Alex-ID: agm072234740 · 空间群: P-1 (#2)

基础信息

化学式
Cd(P3H4)2
Alex-ID
agm072234740
元素数
3
位点数
15
空间群
P-1 (#2)
晶系
triclinic
体积
251.38
ų
晶胞参数 a
4.3898
Å
晶胞参数 b
7.6369
Å
晶胞参数 c
9.8303
Å
α 角
54.45
°
β 角
70.57
°
γ 角
83.65
°

组成

元素组成(原子分数)
组成信息
化学式
Cd(P3H4)2
Cd
1.00 · 6.7%
P
6.00 · 40.0%
H
8.00 · 53.3%

能量与稳定性

凸包上方能量
0.0716
eV/atom
形成能
-0.0495
eV/atom
校正后总能量
-60.0439
eV
原始总能量
-60.0439
eV

电子结构

间接带隙
1.7108
eV
直接带隙
1.8407
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB6C8_574_spg2

分解产物

PH3 CdP2 P

计算时间

2024-10-06 12:10:50.805430

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: agm072234740).

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 agm072234740
data_agm072234740
_cell_length_a     4.38982
_cell_length_b     7.63687
_cell_length_c     9.83028
_cell_angle_alpha  54.44948
_cell_angle_beta   70.57404
_cell_angle_gamma  83.65433
_cell_volume       251.38486
_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 0.00000 0.00000 0.00000 1.00000
  P1 P 0.33206 0.70478 0.00923 1.00000
  P2 P 0.49441 0.25512 0.38685 1.00000
  P3 P 0.53834 0.38431 0.75951 1.00000
  P4 P 0.66794 0.29522 0.99077 1.00000
  P5 P 0.50559 0.74488 0.61315 1.00000
  P6 P 0.46166 0.61569 0.24049 1.00000
  H1 H 0.47333 0.23612 0.54389 1.00000
  H2 H 0.52667 0.76388 0.45611 1.00000
  H3 H 0.36693 0.16151 0.11549 1.00000
  H4 H 0.15852 0.72436 0.67236 1.00000
  H5 H 0.13767 0.58891 0.35351 1.00000
  H6 H 0.63307 0.83849 0.88451 1.00000
  H7 H 0.84148 0.27564 0.32764 1.00000
  H8 H 0.86233 0.41109 0.64649 1.00000
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