Pb3(IO6)2

Alexandria ALEX

Alex-ID: agm005222272 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式

Pb3(IO6)2

Alex-ID

agm005222272

元素数

位点数

空间群

C2/c (#15)

晶系

monoclinic

体积

1,111.93

Å³

晶胞参数 a

9.9018

晶胞参数 b

8.7993

晶胞参数 c

12.8045

α 角

90.00

β 角

94.67

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Pb3(IO6)2

12.00 · 17.6%

8.00 · 11.8%

48.00 · 70.6%

能量与稳定性

凸包上方能量

0.0419

eV/atom

形成能

-0.9707

eV/atom

校正后总能量

-360.9049

原始总能量

-327.1950

电子结构

间接带隙

0.7564

直接带隙

0.7564

费米能级态密度

-0.8124

总磁矩

0.0000

μB

其他信息

原型 ID

A2B3C12_103_spg15

分解产物

Pb(IO3)2 PbO2 O2

计算时间

2024-10-14 14:25:59

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: agm005222272).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005222272
data_agm005222272
_cell_length_a     9.90179
_cell_length_b     8.79934
_cell_length_c     12.80448
_cell_angle_alpha  90.00000
_cell_angle_beta   94.67442
_cell_angle_gamma  90.00000
_cell_volume       1111.93320
_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 0.14302 0.36376 0.64905 1.00000
  Pb2 Pb 0.85698 0.86376 0.85095 1.00000
  Pb3 Pb 0.85698 0.63624 0.35095 1.00000
  Pb4 Pb 0.14302 0.13624 0.14905 1.00000
  Pb5 Pb 0.25013 0.98206 0.50016 1.00000
  Pb6 Pb 0.74987 0.48206 0.99984 1.00000
  Pb7 Pb 0.74987 0.01794 0.49984 1.00000
  Pb8 Pb 0.25013 0.51794 0.00016 1.00000
  Pb9 Pb 0.35717 0.13667 0.85108 1.00000
  Pb10 Pb 0.64283 0.63667 0.64892 1.00000
  Pb11 Pb 0.64283 0.86333 0.14892 1.00000
  Pb12 Pb 0.35717 0.36333 0.35108 1.00000
  I1 I 0.02962 0.23704 0.86506 1.00000
  I2 I 0.97038 0.73704 0.63494 1.00000
  I3 I 0.97038 0.76296 0.13494 1.00000
  I4 I 0.02962 0.26296 0.36506 1.00000
  I5 I 0.47070 0.26314 0.63509 1.00000
  I6 I 0.52930 0.76314 0.86491 1.00000
  I7 I 0.52930 0.73686 0.36491 1.00000
  I8 I 0.47070 0.23686 0.13509 1.00000
  O1 O 0.09349 0.22187 0.51113 1.00000
  O2 O 0.90651 0.72187 0.98887 1.00000
  O3 O 0.90651 0.77813 0.48887 1.00000
  O4 O 0.09349 0.27813 0.01113 1.00000
  O5 O 0.00890 0.72242 0.78449 1.00000
  O6 O 0.99110 0.22242 0.71551 1.00000
  O7 O 0.99110 0.27758 0.21551 1.00000
  O8 O 0.00890 0.77758 0.28449 1.00000
  O9 O 0.15021 0.06501 0.86893 1.00000
  O10 O 0.84979 0.56501 0.63107 1.00000
  O11 O 0.84979 0.93499 0.13107 1.00000
  O12 O 0.15021 0.43499 0.36893 1.00000
  O13 O 0.08091 0.90102 0.62450 1.00000
  O14 O 0.91909 0.40102 0.87550 1.00000
  O15 O 0.91909 0.09898 0.37550 1.00000
  O16 O 0.08091 0.59898 0.12450 1.00000
  O17 O 0.10870 0.59856 0.60446 1.00000
  O18 O 0.89130 0.09856 0.89554 1.00000
  O19 O 0.89130 0.40145 0.39554 1.00000
  O20 O 0.10870 0.90144 0.10446 1.00000
  O21 O 0.18934 0.36043 0.82987 1.00000
  O22 O 0.81066 0.86043 0.67013 1.00000
  O23 O 0.81066 0.63957 0.17013 1.00000
  O24 O 0.18934 0.13957 0.32987 1.00000
  O25 O 0.31105 0.13971 0.67031 1.00000
  O26 O 0.68895 0.63971 0.82969 1.00000
  O27 O 0.68895 0.86029 0.32969 1.00000
  O28 O 0.31105 0.36029 0.17031 1.00000
  O29 O 0.34993 0.43512 0.63094 1.00000
  O30 O 0.65007 0.93512 0.86906 1.00000
  O31 O 0.65007 0.56488 0.36906 1.00000
  O32 O 0.34993 0.06488 0.13094 1.00000
  O33 O 0.40706 0.22164 0.48902 1.00000
  O34 O 0.59294 0.72164 0.01098 1.00000
  O35 O 0.59294 0.77836 0.51098 1.00000
  O36 O 0.40706 0.27836 0.98902 1.00000
  O37 O 0.50907 0.27814 0.78461 1.00000
  O38 O 0.49093 0.77814 0.71539 1.00000
  O39 O 0.49093 0.72186 0.21539 1.00000
  O40 O 0.50907 0.22186 0.28461 1.00000
  O41 O 0.58148 0.09936 0.62486 1.00000
  O42 O 0.41852 0.59936 0.87514 1.00000
  O43 O 0.41852 0.90064 0.37514 1.00000
  O44 O 0.58148 0.40064 0.12486 1.00000
  O45 O 0.60878 0.40180 0.60444 1.00000
  O46 O 0.39122 0.90180 0.89556 1.00000
  O47 O 0.39122 0.59820 0.39556 1.00000
  O48 O 0.60878 0.09820 0.10444 1.00000

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