P3PdO9

Alexandria ALEX

Alex-ID: agm005998002 · 空间群: Cc (#9)

Alexandria Database API

基础信息

化学式

P3PdO9

Alex-ID

agm005998002

元素数

位点数

空间群

Cc (#9)

晶系

monoclinic

体积

336.69

Å³

晶胞参数 a

6.5351

晶胞参数 b

7.5657

晶胞参数 c

8.2567

α 角

75.68

β 角

66.69

γ 角

64.41

组成

元素组成（原子分数）

组成信息

化学式

P3PdO9

6.00 · 23.1%

2.00 · 7.7%

18.00 · 69.2%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-2.1685

eV/atom

校正后总能量

-188.4746

原始总能量

-175.8334

电子结构

间接带隙

0.4858

直接带隙

0.5123

费米能级态密度

-0.4135

总磁矩

2.0002

μB

其他信息

原型 ID

AB3C9_376_spg9

分解产物

P3PdO9

计算时间

2023-08-10 06:28:58.681381

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: agm005998002).

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 agm005998002
data_agm005998002
_cell_length_a     6.53510
_cell_length_b     7.56567
_cell_length_c     8.25675
_cell_angle_alpha  75.67824
_cell_angle_beta   66.68773
_cell_angle_gamma  64.41234
_cell_volume       336.69402
_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 0.80712 0.54244 0.68008 1.00000
  P2 P 0.97036 0.04244 0.18008 1.00000
  P3 P 0.01662 0.95547 0.81484 1.00000
  P4 P 0.21307 0.45547 0.31484 1.00000
  P5 P 0.56722 0.25160 0.73486 1.00000
  P6 P 0.44632 0.75160 0.23486 1.00000
  Pd1 Pd 0.00741 0.50088 0.99964 1.00000
  Pd2 Pd 0.49207 0.00088 0.49964 1.00000
  O1 O 0.33591 0.23768 0.30867 1.00000
  O2 O 0.11775 0.73768 0.80867 1.00000
  O3 O 0.36683 0.30830 0.90790 1.00000
  O4 O 0.41697 0.80830 0.40790 1.00000
  O5 O 0.16386 0.07214 0.68320 1.00000
  O6 O 0.08080 0.57214 0.18320 1.00000
  O7 O 0.67767 0.72570 0.08166 1.00000
  O8 O 0.51497 0.22570 0.58166 1.00000
  O9 O 0.83542 0.93402 0.33716 1.00000
  O10 O 0.89340 0.43402 0.83716 1.00000
  O11 O 0.63773 0.75209 0.69223 1.00000
  O12 O 0.91794 0.25209 0.19223 1.00000
  O13 O 0.40434 0.54998 0.28315 1.00000
  O14 O 0.76252 0.04998 0.78315 1.00000
  O15 O 0.69773 0.40589 0.64740 1.00000
  O16 O 0.24898 0.90589 0.14740 1.00000
  O17 O 0.93377 0.02130 0.00704 1.00000
  O18 O 0.03789 0.52130 0.50704 1.00000

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