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Pt(NO3)2

Alexandria ALEX

Alex-ID: agm005285367 · 空间群: P-1 (#2)

基础信息

化学式
Pt(NO3)2
Alex-ID
agm005285367
元素数
3
位点数
9
空间群
P-1 (#2)
晶系
triclinic
体积
150.85
ų
晶胞参数 a
4.4664
Å
晶胞参数 b
4.6647
Å
晶胞参数 c
7.4448
Å
α 角
77.13
°
β 角
93.15
°
γ 角
88.33
°

组成

元素组成(原子分数)
组成信息
化学式
Pt(NO3)2
Pt
1.00 · 11.1%
N
2.00 · 22.2%
O
6.00 · 66.7%

能量与稳定性

凸包上方能量
0.2644
eV/atom
形成能
-0.5793
eV/atom
校正后总能量
-56.9563
eV
原始总能量
-52.7425
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0021
eV
费米能级态密度
2.8640
总磁矩
0.9676
μB

其他信息

原型 ID

AB2C6_1673_spg2

分解产物

NO2 PtO2

计算时间

2023-04-21 04:34:29.835362

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: agm005285367).

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 agm005285367
data_agm005285367
_cell_length_a     4.46639
_cell_length_b     4.66467
_cell_length_c     7.44483
_cell_angle_alpha  77.13344
_cell_angle_beta   93.14970
_cell_angle_gamma  88.32688
_cell_volume       150.84781
_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
  N1 N 0.18166 0.78687 0.37823 1.00000
  N2 N 0.81834 0.21313 0.62177 1.00000
  O1 O 0.91503 0.42213 0.94969 1.00000
  O2 O 0.68115 0.22492 0.47533 1.00000
  O3 O 0.74774 0.00899 0.76369 1.00000
  O4 O 0.08497 0.57787 0.05031 1.00000
  O5 O 0.31885 0.77508 0.52467 1.00000
  O6 O 0.25226 0.99101 0.23631 1.00000
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