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PtSeO4

Alexandria ALEX

Alex-ID: agm003733591 · 空间群: P2/c (#13)

基础信息

化学式
PtSeO4
Alex-ID
agm003733591
元素数
3
位点数
12
空间群
P2/c (#13)
晶系
monoclinic
体积
169.39
ų
晶胞参数 a
5.0970
Å
晶胞参数 b
5.1806
Å
晶胞参数 c
6.7643
Å
α 角
90.00
°
β 角
90.00
°
γ 角
71.50
°

组成

元素组成(原子分数)
组成信息
化学式
PtSeO4
Pt
2.00 · 16.7%
Se
2.00 · 16.7%
O
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.2417
eV/atom
形成能
-0.8368
eV/atom
校正后总能量
-68.8643
eV
原始总能量
-63.2460
eV

电子结构

间接带隙
0.4731
eV
直接带隙
0.4874
eV
费米能级态密度
-0.2597
总磁矩
0.0000
μB

其他信息

原型 ID

ABC4_2037_spg13

分解产物

Pt(SeO3)2 PtO2

计算时间

2022-04-18 19:54:59.306766

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: agm003733591).

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 agm003733591
data_agm003733591
_cell_length_a     5.09705
_cell_length_b     5.18064
_cell_length_c     6.76427
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  71.50055
_cell_volume       169.38716
_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 0.50000 0.25000 0.37075 1.00000
  Pt2 Pt 0.50000 0.75000 0.62925 1.00000
  Se1 Se 0.00000 0.25000 0.69912 1.00000
  Se2 Se 0.00000 0.75000 0.30088 1.00000
  O1 O 0.22795 0.50708 0.15403 1.00000
  O2 O 0.28033 0.48199 0.59187 1.00000
  O3 O 0.77205 0.99292 0.15403 1.00000
  O4 O 0.71967 0.51801 0.40813 1.00000
  O5 O 0.71967 0.01801 0.59187 1.00000
  O6 O 0.22795 0.00708 0.84597 1.00000
  O7 O 0.28033 0.98199 0.40813 1.00000
  O8 O 0.77205 0.49292 0.84597 1.00000
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