P3PtO9

Alexandria ALEX

Alex-ID: agm005994887 · 空间群: Cc (#9)

Alexandria Database API

基础信息

化学式

P3PtO9

Alex-ID

agm005994887

元素数

位点数

空间群

Cc (#9)

晶系

monoclinic

体积

340.78

Å³

晶胞参数 a

6.5402

晶胞参数 b

7.6536

晶胞参数 c

8.2319

α 角

76.31

β 角

66.59

γ 角

64.71

组成

元素组成（原子分数）

组成信息

化学式

P3PtO9

6.00 · 23.1%

2.00 · 7.7%

18.00 · 69.2%

能量与稳定性

凸包上方能量

0.0402

eV/atom

形成能

-2.1430

eV/atom

校正后总能量

-189.6017

原始总能量

-176.9605

电子结构

间接带隙

0.7079

直接带隙

0.7396

费米能级态密度

-0.1984

总磁矩

2.0000

μB

其他信息

原型 ID

AB3C9_344_spg9

分解产物

P2PtO7 Pt P2O5

计算时间

2023-08-10 06:47:46.004939

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: agm005994887).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005994887
data_agm005994887
_cell_length_a     6.54017
_cell_length_b     7.65362
_cell_length_c     8.23190
_cell_angle_alpha  76.31212
_cell_angle_beta   66.59392
_cell_angle_gamma  64.70621
_cell_volume       340.78143
_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
  P1 P 0.80016 0.54007 0.68239 1.00000
  P2 P 0.97738 0.04007 0.18239 1.00000
  P3 P 0.01624 0.95945 0.81089 1.00000
  P4 P 0.21342 0.45945 0.31089 1.00000
  P5 P 0.56165 0.25050 0.73870 1.00000
  P6 P 0.44915 0.75050 0.23870 1.00000
  Pt1 Pt 0.00660 0.50215 0.99701 1.00000
  Pt2 Pt 0.49424 0.00215 0.49701 1.00000
  O1 O 0.34477 0.24626 0.29870 1.00000
  O2 O 0.11027 0.74626 0.79870 1.00000
  O3 O 0.35045 0.30456 0.90850 1.00000
  O4 O 0.43649 0.80456 0.40850 1.00000
  O5 O 0.15444 0.07581 0.67011 1.00000
  O6 O 0.09963 0.57581 0.17011 1.00000
  O7 O 0.67871 0.71645 0.08104 1.00000
  O8 O 0.52380 0.21645 0.58104 1.00000
  O9 O 0.84179 0.93012 0.33508 1.00000
  O10 O 0.89301 0.43012 0.83508 1.00000
  O11 O 0.63593 0.74737 0.69848 1.00000
  O12 O 0.91822 0.24737 0.19848 1.00000
  O13 O 0.39123 0.55941 0.29871 1.00000
  O14 O 0.75065 0.05941 0.79871 1.00000
  O15 O 0.67847 0.40992 0.65559 1.00000
  O16 O 0.25602 0.90992 0.15559 1.00000
  O17 O 0.95910 0.01544 0.00263 1.00000
  O18 O 0.02283 0.51544 0.50263 1.00000

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