Hg2P4PdO8

Alexandria ALEX

Alex-ID: agm005288786 · 空间群: Fddd (#70)

Alexandria Database API

基础信息

化学式

Hg2P4PdO8

Alex-ID

agm005288786

元素数

位点数

空间群

Fddd (#70)

晶系

orthorhombic

体积

825.72

Å³

晶胞参数 a

12.3861

晶胞参数 b

11.7880

晶胞参数 c

9.0416

α 角

71.60

β 角

64.56

γ 角

43.84

组成

元素组成（原子分数）

组成信息

化学式

Hg2P4PdO8

4.00 · 13.3%

8.00 · 26.7%

2.00 · 6.7%

16.00 · 53.3%

能量与稳定性

凸包上方能量

0.3577

eV/atom

形成能

-1.5174

eV/atom

校正后总能量

-179.9620

原始总能量

-168.7254

电子结构

间接带隙

1.8679

直接带隙

1.9745

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C4D8_91_spg70

分解产物

P3Pd7 P2Pd P2O5 Hg

计算时间

2023-05-15 09:09:15.404587

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: agm005288786).

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 agm005288786
data_agm005288786
_cell_length_a     12.38608
_cell_length_b     11.78803
_cell_length_c     9.04164
_cell_angle_alpha  71.59769
_cell_angle_beta   64.56171
_cell_angle_gamma  43.84061
_cell_volume       825.71621
_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
  Hg1 Hg 0.62500 0.62500 0.12500 1.00000
  Hg2 Hg 0.12500 0.62500 0.62500 1.00000
  Hg3 Hg 0.62500 0.12500 0.62500 1.00000
  Hg4 Hg 0.62500 0.62500 0.62500 1.00000
  P1 P 0.96983 0.42366 0.32398 1.00000
  P2 P 0.32398 0.28253 0.96983 1.00000
  P3 P 0.28253 0.32398 0.42366 1.00000
  P4 P 0.28017 0.82634 0.92602 1.00000
  P5 P 0.42366 0.96983 0.28253 1.00000
  P6 P 0.92602 0.96747 0.28017 1.00000
  P7 P 0.96747 0.92602 0.82634 1.00000
  P8 P 0.82634 0.28017 0.96747 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  Pd2 Pd 0.25000 0.25000 0.25000 1.00000
  O1 O 0.50915 0.86357 0.40947 1.00000
  O2 O 0.40947 0.21781 0.50915 1.00000
  O3 O 0.21781 0.40947 0.86357 1.00000
  O4 O 0.74085 0.38643 0.84053 1.00000
  O5 O 0.86357 0.50915 0.21781 1.00000
  O6 O 0.84053 0.03219 0.74085 1.00000
  O7 O 0.03219 0.84053 0.38643 1.00000
  O8 O 0.38643 0.74085 0.03219 1.00000
  O9 O 0.87753 0.47005 0.50885 1.00000
  O10 O 0.50885 0.14357 0.87753 1.00000
  O11 O 0.14357 0.50885 0.47005 1.00000
  O12 O 0.37247 0.77995 0.74115 1.00000
  O13 O 0.47005 0.87753 0.14357 1.00000
  O14 O 0.74115 0.10643 0.37247 1.00000
  O15 O 0.10643 0.74115 0.77995 1.00000
  O16 O 0.77995 0.37247 0.10643 1.00000

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