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Pb2SO6

Alexandria ALEX

Alex-ID: agm003484902 · 空间群: P4_2/mnm (#136)

Alexandria Database API

基础信息

化学式
Pb2SO6
Alex-ID
agm003484902
元素数
3
位点数
18
空间群
P4_2/mnm (#136)
晶系
tetragonal
体积
246.37
ų
晶胞参数 a
5.1109
Å
晶胞参数 b
5.1109
Å
晶胞参数 c
9.4315
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
Pb2SO6
Pb
4.00 · 22.2%
S
2.00 · 11.1%
O
12.00 · 66.7%

能量与稳定性

凸包上方能量
0.5735
eV/atom
形成能
-1.2225
eV/atom
校正后总能量
-104.5913
eV
原始总能量
-94.8369
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.1037
eV
费米能级态密度
11.4614
总磁矩
-0.0070
μB

其他信息

原型 ID

AB2C6_458_spg136

分解产物

PbO2 PbSO4

计算时间

2022-03-10 10:46:32.633755

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: agm003484902).

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 agm003484902
data_agm003484902
_cell_length_a     5.11094
_cell_length_b     5.11094
_cell_length_c     9.43153
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       246.36770
_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
  Pb1 Pb 0.00000 0.00000 0.33889 1.00000
  Pb2 Pb 0.50000 0.50000 0.83889 1.00000
  Pb3 Pb 0.50000 0.50000 0.16111 1.00000
  Pb4 Pb 0.00000 0.00000 0.66111 1.00000
  S1 S 0.00000 0.00000 0.00000 1.00000
  S2 S 0.50000 0.50000 0.50000 1.00000
  O1 O 0.33487 0.33487 0.36958 1.00000
  O2 O 0.66513 0.66513 0.36958 1.00000
  O3 O 0.16513 0.83487 0.86958 1.00000
  O4 O 0.83487 0.16513 0.86958 1.00000
  O5 O 0.16513 0.83487 0.13042 1.00000
  O6 O 0.83487 0.16513 0.13042 1.00000
  O7 O 0.33487 0.33487 0.63042 1.00000
  O8 O 0.66513 0.66513 0.63042 1.00000
  O9 O 0.23018 0.23018 0.00000 1.00000
  O10 O 0.76982 0.76982 0.00000 1.00000
  O11 O 0.26982 0.73018 0.50000 1.00000
  O12 O 0.73018 0.26982 0.50000 1.00000
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