Na2P2PdO7

Alexandria ALEX

Alex-ID: agm035339780 · 空间群: P2_1 (#4)

Alexandria Database API

基础信息

化学式

Na2P2PdO7

Alex-ID

agm035339780

元素数

位点数

空间群

P2_1 (#4)

晶系

monoclinic

体积

349.00

Å³

晶胞参数 a

4.8836

晶胞参数 b

9.6613

晶胞参数 c

7.6906

α 角

90.00

β 角

105.89

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Na2P2PdO7

4.00 · 16.7%

2.00 · 8.3%

14.00 · 58.3%

能量与稳定性

凸包上方能量

0.0487

eV/atom

形成能

-2.2924

eV/atom

校正后总能量

-161.7348

原始总能量

-151.9027

电子结构

间接带隙

1.7424

直接带隙

1.7925

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C2D7_597_spg4

分解产物

Na2P2PdO7

计算时间

2024-12-04 06:14:32

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: agm035339780).

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 agm035339780
data_agm035339780
_cell_length_a     4.88362
_cell_length_b     9.66129
_cell_length_c     7.69058
_cell_angle_alpha  90.00000
_cell_angle_beta   105.88717
_cell_angle_gamma  90.00000
_cell_volume       348.99715
_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
  Na1 Na 0.83047 0.83337 0.82439 1.00000
  Na2 Na 0.16953 0.33337 0.17561 1.00000
  Na3 Na 0.24432 0.68775 0.55421 1.00000
  Na4 Na 0.75568 0.18775 0.44579 1.00000
  P1 P 0.54707 0.15502 0.99748 1.00000
  P2 P 0.45293 0.65502 0.00252 1.00000
  P3 P 0.67326 0.83156 0.34724 1.00000
  P4 P 0.32674 0.33156 0.65276 1.00000
  Pd1 Pd 0.89381 0.49274 0.83765 1.00000
  Pd2 Pd 0.10619 0.99274 0.16235 1.00000
  O1 O 0.02559 0.35060 0.67876 1.00000
  O2 O 0.97441 0.85060 0.32124 1.00000
  O3 O 0.69897 0.76253 0.52809 1.00000
  O4 O 0.30103 0.26253 0.47191 1.00000
  O5 O 0.70926 0.01836 0.98780 1.00000
  O6 O 0.29074 0.51836 0.01220 1.00000
  O7 O 0.69955 0.25349 0.14558 1.00000
  O8 O 0.30045 0.75349 0.85442 1.00000
  O9 O 0.76631 0.62839 0.00255 1.00000
  O10 O 0.23369 0.12839 0.99745 1.00000
  O11 O 0.48765 0.47148 0.67507 1.00000
  O12 O 0.51235 0.97148 0.32493 1.00000
  O13 O 0.51483 0.22503 0.80086 1.00000
  O14 O 0.48517 0.72503 0.19914 1.00000

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