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Sr4Bi3PbO12

Alexandria ALEX

Alex-ID: agm044452200 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Sr4Bi3PbO12
Alex-ID
agm044452200
元素数
4
位点数
20
空间群
C2/m (#12)
晶系
monoclinic
体积
320.68
ų
晶胞参数 a
6.1102
Å
晶胞参数 b
6.1102
Å
晶胞参数 c
10.5153
Å
α 角
73.28
°
β 角
73.28
°
γ 角
60.00
°

组成

元素组成（原子分数）
组成信息
化学式
Sr4Bi3PbO12
Sr
4.00 · 20.0%
Bi
3.00 · 15.0%
Pb
1.00 · 5.0%
O
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.0257
eV/atom
形成能
-2.2132
eV/atom
校正后总能量
-125.8719
eV
原始总能量
-117.4444
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
2.8823
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C4D12_10_spg1

分解产物

SrBiO3 Sr2PbO4 Sr2Pb3O8

计算时间

2024-11-08 03:51:09.862795

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: agm044452200).

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 agm044452200
data_agm044452200
_cell_length_a     6.11022
_cell_length_b     6.11022
_cell_length_c     10.51525
_cell_angle_alpha  73.27905
_cell_angle_beta   73.27905
_cell_angle_gamma  59.99968
_cell_volume       320.67642
_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
  Sr1 Sr 0.86220 0.86220 0.38742 1.00000
  Sr2 Sr 0.36483 0.36483 0.88358 1.00000
  Sr3 Sr 0.63517 0.63517 0.11642 1.00000
  Sr4 Sr 0.13780 0.13780 0.61258 1.00000
  Bi1 Bi 0.24744 0.24744 0.25072 1.00000
  Bi2 Bi 0.75256 0.75256 0.74928 1.00000
  Bi3 Bi 0.00000 0.00000 0.00000 1.00000
  Pb1 Pb 0.50000 0.50000 0.50000 1.00000
  O1 O 0.07063 0.07063 0.18653 1.00000
  O2 O 0.57552 0.57552 0.67887 1.00000
  O3 O 0.42448 0.42448 0.32113 1.00000
  O4 O 0.92937 0.92937 0.81347 1.00000
  O5 O 0.40671 0.90791 0.40520 1.00000
  O6 O 0.90753 0.41608 0.90249 1.00000
  O7 O 0.58392 0.09247 0.09751 1.00000
  O8 O 0.09209 0.59329 0.59480 1.00000
  O9 O 0.90791 0.40671 0.40520 1.00000
  O10 O 0.41608 0.90753 0.90249 1.00000
  O11 O 0.09247 0.58392 0.09751 1.00000
  O12 O 0.59329 0.09209 0.59480 1.00000
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