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PtC4(NCl3)2

Alexandria ALEX

Alex-ID: agm005222222 · 空间群: Immm (#71)

基础信息

化学式
PtC4(NCl3)2
Alex-ID
agm005222222
元素数
4
位点数
13
空间群
Immm (#71)
晶系
orthorhombic
体积
315.87
ų
晶胞参数 a
7.7788
Å
晶胞参数 b
7.7788
Å
晶胞参数 c
7.7788
Å
α 角
128.72
°
β 角
115.52
°
γ 角
86.77
°

组成

元素组成(原子分数)
组成信息
化学式
PtC4(NCl3)2
Pt
1.00 · 7.7%
C
4.00 · 30.8%
N
2.00 · 15.4%
Cl
6.00 · 46.2%

能量与稳定性

凸包上方能量
0.9338
eV/atom
形成能
0.4474
eV/atom
校正后总能量
-60.5958
eV
原始总能量
-60.5958
eV

电子结构

间接带隙
1.0784
eV
直接带隙
1.0784
eV
费米能级态密度
-0.0310
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C4D6_48_spg71

分解产物

PtCl4 CCl4 N2Cl C

计算时间

2023-05-06 13:38:07.800236

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: agm005222222).

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 agm005222222
data_agm005222222
_cell_length_a     7.77883
_cell_length_b     7.77883
_cell_length_c     7.77883
_cell_angle_alpha  128.71695
_cell_angle_beta   115.52149
_cell_angle_gamma  86.77122
_cell_volume       315.87186
_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 0.00000 0.00000 0.00000 1.00000
  C1 C 0.11603 0.38900 0.72703 1.00000
  C2 C 0.33803 0.61100 0.72703 1.00000
  C3 C 0.66197 0.38900 0.27297 1.00000
  C4 C 0.88397 0.61100 0.27297 1.00000
  N1 N 0.22755 0.50000 0.72755 1.00000
  N2 N 0.77245 0.50000 0.27245 1.00000
  Cl1 Cl 0.85040 0.09256 0.24216 1.00000
  Cl2 Cl 0.14960 0.90744 0.75784 1.00000
  Cl3 Cl 0.85040 0.60823 0.75784 1.00000
  Cl4 Cl 0.14960 0.39177 0.24216 1.00000
  Cl5 Cl 0.28398 0.00000 0.28398 1.00000
  Cl6 Cl 0.71602 0.00000 0.71602 1.00000
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