导航

HEAS Data Platform · 材料科学计算数据库

Pd(CN)2

Alexandria ALEX

Alex-ID: agm005245083 · 空间群: Cmce (#64)

基础信息

化学式
Pd(CN)2
Alex-ID
agm005245083
元素数
3
位点数
20
空间群
Cmce (#64)
晶系
orthorhombic
体积
414.88
ų
晶胞参数 a
5.1327
Å
晶胞参数 b
5.1327
Å
晶胞参数 c
15.7497
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.78
°

组成

元素组成(原子分数)
组成信息
化学式
Pd(CN)2
Pd
4.00 · 20.0%
C
8.00 · 40.0%
N
8.00 · 40.0%

能量与稳定性

凸包上方能量
0.2148
eV/atom
形成能
0.2148
eV/atom
校正后总能量
-153.8863
eV
原始总能量
-153.8863
eV

电子结构

间接带隙
3.0002
eV
直接带隙
3.2221
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C2_988_spg64

分解产物

Pd C N2

计算时间

2023-05-08 02:04:45.979789

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: agm005245083).

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 agm005245083
data_agm005245083
_cell_length_a     5.13272
_cell_length_b     5.13272
_cell_length_c     15.74973
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.77800
_cell_volume       414.88459
_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
  Pd1 Pd 0.38764 0.61236 0.62110 1.00000
  Pd2 Pd 0.61236 0.38764 0.37890 1.00000
  Pd3 Pd 0.88764 0.11236 0.87890 1.00000
  Pd4 Pd 0.11236 0.88764 0.12110 1.00000
  C1 C 0.00986 0.61758 0.62126 1.00000
  C2 C 0.61758 0.00986 0.37874 1.00000
  C3 C 0.88242 0.49014 0.87874 1.00000
  C4 C 0.49014 0.88242 0.12126 1.00000
  C5 C 0.99014 0.38242 0.37874 1.00000
  C6 C 0.38242 0.99014 0.62126 1.00000
  C7 C 0.11758 0.50986 0.12126 1.00000
  C8 C 0.50986 0.11758 0.87874 1.00000
  N1 N 0.78267 0.61744 0.62135 1.00000
  N2 N 0.61744 0.78267 0.37865 1.00000
  N3 N 0.88256 0.71733 0.87865 1.00000
  N4 N 0.71733 0.88256 0.12135 1.00000
  N5 N 0.21733 0.38256 0.37865 1.00000
  N6 N 0.38256 0.21733 0.62135 1.00000
  N7 N 0.11744 0.28267 0.12135 1.00000
  N8 N 0.28267 0.11744 0.87865 1.00000
获取直接链接