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Pb(SO3)4

Alexandria ALEX

Alex-ID: agm003589286 · 空间群: Im-3 (#204)

基础信息

化学式
Pb(SO3)4
Alex-ID
agm003589286
元素数
3
位点数
17
空间群
Im-3 (#204)
晶系
cubic
体积
172.42
ų
晶胞参数 a
6.0729
Å
晶胞参数 b
6.0729
Å
晶胞参数 c
6.0729
Å
α 角
109.47
°
β 角
109.47
°
γ 角
109.47
°

组成

元素组成(原子分数)
组成信息
化学式
Pb(SO3)4
Pb
1.00 · 5.9%
S
4.00 · 23.5%
O
12.00 · 70.6%

能量与稳定性

凸包上方能量
1.1985
eV/atom
形成能
-0.6756
eV/atom
校正后总能量
-91.2019
eV
原始总能量
-80.1206
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
8.2853
总磁矩
0.0000
μB

其他信息

原型 ID

AB4C12_14_spg204

分解产物

PbS3O10 SO2

计算时间

2022-04-04 01:52:29.459909

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: agm003589286).

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 agm003589286
data_agm003589286
_cell_length_a     6.07295
_cell_length_b     6.07295
_cell_length_c     6.07295
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       172.41551
_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 0.00000 1.00000
  S1 S 0.00000 0.50000 0.00000 1.00000
  S2 S 0.50000 0.00000 0.00000 1.00000
  S3 S 0.50000 0.50000 0.50000 1.00000
  S4 S 0.00000 0.00000 0.50000 1.00000
  O1 O 0.80030 0.29440 0.09470 1.00000
  O2 O 0.29440 0.49410 0.19970 1.00000
  O3 O 0.90530 0.19970 0.70560 1.00000
  O4 O 0.29440 0.09470 0.80030 1.00000
  O5 O 0.09470 0.80030 0.29440 1.00000
  O6 O 0.70560 0.50590 0.80030 1.00000
  O7 O 0.49410 0.19970 0.29440 1.00000
  O8 O 0.50590 0.80030 0.70560 1.00000
  O9 O 0.70560 0.90530 0.19970 1.00000
  O10 O 0.80030 0.70560 0.50590 1.00000
  O11 O 0.19970 0.29440 0.49410 1.00000
  O12 O 0.19970 0.70560 0.90530 1.00000
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