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H2PbO2

Alexandria ALEX

Alex-ID: agm005272441 · 空间群: Pnma (#62)

基础信息

化学式
H2PbO2
Alex-ID
agm005272441
元素数
3
位点数
20
空间群
Pnma (#62)
晶系
orthorhombic
体积
298.59
ų
晶胞参数 a
3.8603
Å
晶胞参数 b
9.5538
Å
晶胞参数 c
8.0962
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
H2PbO2
H
8.00 · 40.0%
Pb
4.00 · 20.0%
O
8.00 · 40.0%

能量与稳定性

凸包上方能量
0.0974
eV/atom
形成能
-1.3217
eV/atom
校正后总能量
-106.8518
eV
原始总能量
-101.2334
eV

电子结构

间接带隙
2.4883
eV
直接带隙
2.5786
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C2_3939_spg62

分解产物

PbO H2O

计算时间

2023-05-08 03:06:46.852644

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: agm005272441).

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 agm005272441
data_agm005272441
_cell_length_a     3.86032
_cell_length_b     9.55376
_cell_length_c     8.09619
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       298.59191
_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 0.25000 0.15088 0.98291 1.00000
  H2 H 0.25000 0.34912 0.48291 1.00000
  H3 H 0.75000 0.84912 0.01709 1.00000
  H4 H 0.75000 0.65088 0.51709 1.00000
  H5 H 0.25000 0.14461 0.70031 1.00000
  H6 H 0.25000 0.35539 0.20031 1.00000
  H7 H 0.75000 0.85539 0.29969 1.00000
  H8 H 0.75000 0.64461 0.79969 1.00000
  Pb1 Pb 0.25000 0.43710 0.80098 1.00000
  Pb2 Pb 0.25000 0.06290 0.30098 1.00000
  Pb3 Pb 0.75000 0.56290 0.19902 1.00000
  Pb4 Pb 0.75000 0.93710 0.69902 1.00000
  O1 O 0.25000 0.20314 0.08918 1.00000
  O2 O 0.25000 0.29686 0.58918 1.00000
  O3 O 0.75000 0.79686 0.91082 1.00000
  O4 O 0.75000 0.70314 0.41082 1.00000
  O5 O 0.25000 0.06594 0.78239 1.00000
  O6 O 0.25000 0.43406 0.28239 1.00000
  O7 O 0.75000 0.93406 0.21761 1.00000
  O8 O 0.75000 0.56594 0.71761 1.00000
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