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Pt(CN)2

Alexandria ALEX

Alex-ID: agm005222138 · 空间群: I-42d (#122)

基础信息

化学式
Pt(CN)2
Alex-ID
agm005222138
元素数
3
位点数
20
空间群
I-42d (#122)
晶系
tetragonal
体积
324.42
ų
晶胞参数 a
8.2750
Å
晶胞参数 b
8.2750
Å
晶胞参数 c
8.2750
Å
α 角
130.02
°
β 角
130.02
°
γ 角
73.38
°

组成

元素组成(原子分数)
组成信息
化学式
Pt(CN)2
Pt
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
0.4295
eV/atom
形成能
0.4295
eV/atom
校正后总能量
-153.1736
eV
原始总能量
-153.1736
eV

电子结构

间接带隙
1.7748
eV
直接带隙
1.8286
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C2_1345_spg122

分解产物

Pt C N2

计算时间

2023-05-08 00:21:47.439876

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: agm005222138).

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 agm005222138
data_agm005222138
_cell_length_a     8.27498
_cell_length_b     8.27498
_cell_length_c     8.27498
_cell_angle_alpha  130.01540
_cell_angle_beta   130.01540
_cell_angle_gamma  73.38214
_cell_volume       324.42204
_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
  Pt1 Pt 0.37500 0.34298 0.46798 1.00000
  Pt2 Pt 0.87500 0.90702 0.53202 1.00000
  Pt3 Pt 0.65702 0.12500 0.03202 1.00000
  Pt4 Pt 0.09298 0.62500 0.96798 1.00000
  C1 C 0.05801 0.32716 0.23499 1.00000
  C2 C 0.69199 0.42698 0.76915 1.00000
  C3 C 0.09217 0.82302 0.76501 1.00000
  C4 C 0.65783 0.92284 0.23085 1.00000
  C5 C 0.67284 0.90783 0.73085 1.00000
  C6 C 0.07716 0.30801 0.73499 1.00000
  C7 C 0.17698 0.94199 0.26915 1.00000
  C8 C 0.57302 0.34217 0.26501 1.00000
  N1 N 0.87598 0.30695 0.14361 1.00000
  N2 N 0.87402 0.51762 0.93096 1.00000
  N3 N 0.16334 0.73238 0.85639 1.00000
  N4 N 0.58666 0.94305 0.06904 1.00000
  N5 N 0.69305 0.83666 0.56904 1.00000
  N6 N 0.05695 0.12598 0.64361 1.00000
  N7 N 0.26762 0.12402 0.43096 1.00000
  N8 N 0.48238 0.41334 0.35639 1.00000
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