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P2H4PbO4

Alexandria ALEX

Alex-ID: agm003227902 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式
P2H4PbO4
Alex-ID
agm003227902
元素数
4
位点数
22
空间群
C2/c (#15)
晶系
monoclinic
体积
299.05
ų
晶胞参数 a
8.6395
Å
晶胞参数 b
8.6395
Å
晶胞参数 c
6.0789
Å
α 角
87.30
°
β 角
87.30
°
γ 角
41.30
°

组成

元素组成（原子分数）
组成信息
化学式
P2H4PbO4
H
8.00 · 36.4%
O
8.00 · 36.4%
P
4.00 · 18.2%
Pb
2.00 · 9.1%

能量与稳定性

凸包上方能量
0.0523
eV/atom
形成能
-1.4014
eV/atom
校正后总能量
-125.4708
eV
原始总能量
-119.8524
eV

电子结构

间接带隙
3.9095
eV
直接带隙
3.9764
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C4D4_0_spg15

分解产物

PHPbO4 PH3

计算时间

2021-12-10 01:04:46.556831

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: agm003227902).

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
原始 CIF 数据 
# CIF generated by HEAS from Alexandria entry agm003227902
data_agm003227902
_cell_length_a     8.63946
_cell_length_b     8.63946
_cell_length_c     6.07889
_cell_angle_alpha  87.30103
_cell_angle_beta   87.30103
_cell_angle_gamma  41.29518
_cell_volume       299.05476
_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
  H1 H 0.07027 0.30922 0.59583 1.00000
  H2 H 0.69078 0.92973 0.90417 1.00000
  H3 H 0.92973 0.69078 0.40417 1.00000
  H4 H 0.30922 0.07027 0.09583 1.00000
  H5 H 0.81382 0.56731 0.85284 1.00000
  H6 H 0.43269 0.18618 0.64716 1.00000
  H7 H 0.18618 0.43269 0.14716 1.00000
  H8 H 0.56731 0.81382 0.35284 1.00000
  O1 O 0.98809 0.18423 0.89082 1.00000
  O2 O 0.81577 0.01191 0.60918 1.00000
  O3 O 0.01191 0.81577 0.10918 1.00000
  O4 O 0.18423 0.98809 0.39082 1.00000
  O5 O 0.68473 0.48914 0.58556 1.00000
  O6 O 0.51086 0.31527 0.91444 1.00000
  O7 O 0.31527 0.51086 0.41444 1.00000
  O8 O 0.48914 0.68473 0.08556 1.00000
  P1 P 0.88608 0.38471 0.73169 1.00000
  P2 P 0.61529 0.11392 0.76831 1.00000
  P3 P 0.11392 0.61529 0.26831 1.00000
  P4 P 0.38471 0.88608 0.23169 1.00000
  Pb1 Pb 0.25009 0.74991 0.75000 1.00000
  Pb2 Pb 0.74991 0.25009 0.25000 1.00000
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