P2H8Pd(OF3)4

Alexandria ALEX

Alex-ID: agm006303695 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

P2H8Pd(OF3)4

Alex-ID

agm006303695

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

305.40

Å³

晶胞参数 a

5.1482

晶胞参数 b

8.2339

晶胞参数 c

8.2523

α 角

109.62

β 角

109.87

γ 角

92.07

组成

元素组成（原子分数）

组成信息

化学式

P2H8Pd(OF3)4

2.00 · 7.4%

8.00 · 29.6%

1.00 · 3.7%

4.00 · 14.8%

12.00 · 44.4%

能量与稳定性

凸包上方能量

0.0063

eV/atom

形成能

-2.1371

eV/atom

校正后总能量

-136.5124

原始总能量

-133.7033

电子结构

间接带隙

1.9556

直接带隙

1.9599

费米能级态密度

0.0000

总磁矩

0.0731

μB

其他信息

原型 ID

AB2C4D8E12_5_spg2

分解产物

H3OF PH2O2F3 PH3OF6 PdO

计算时间

2025-03-30 15:27:39

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: agm006303695).

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 agm006303695
data_agm006303695
_cell_length_a     5.14815
_cell_length_b     8.23391
_cell_length_c     8.25232
_cell_angle_alpha  109.62131
_cell_angle_beta   109.86775
_cell_angle_gamma  92.06631
_cell_volume       305.40119
_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 0.69920 0.66703 0.33341 1.00000
  P2 P 0.30080 0.33297 0.66659 1.00000
  H1 H 0.55127 0.01417 0.74762 1.00000
  H2 H 0.61286 0.81997 0.68656 1.00000
  H3 H 0.06386 0.66871 0.87237 1.00000
  H4 H 0.91464 0.69956 0.02102 1.00000
  H5 H 0.08536 0.30044 0.97898 1.00000
  H6 H 0.93614 0.33129 0.12763 1.00000
  H7 H 0.38714 0.18003 0.31344 1.00000
  H8 H 0.44873 0.98583 0.25238 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  O1 O 0.61066 0.91995 0.79480 1.00000
  O2 O 0.05296 0.75309 0.98689 1.00000
  O3 O 0.94704 0.24691 0.01311 1.00000
  O4 O 0.38934 0.08005 0.20520 1.00000
  F1 F 0.58490 0.85636 0.38103 1.00000
  F2 F 0.01808 0.76933 0.43895 1.00000
  F3 F 0.69695 0.67787 0.13649 1.00000
  F4 F 0.69554 0.65889 0.53013 1.00000
  F5 F 0.19120 0.52187 0.71353 1.00000
  F6 F 0.37751 0.56549 0.22814 1.00000
  F7 F 0.62249 0.43451 0.77186 1.00000
  F8 F 0.80880 0.47813 0.28647 1.00000
  F9 F 0.30446 0.34111 0.46987 1.00000
  F10 F 0.30305 0.32213 0.86351 1.00000
  F11 F 0.98192 0.23067 0.56105 1.00000
  F12 F 0.41510 0.14364 0.61897 1.00000

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