Pb12ICl7O8

Alexandria ALEX

Alex-ID: agm009015271 · 空间群: Pm (#6)

Alexandria Database API

基础信息

化学式

Pb12ICl7O8

Alex-ID

agm009015271

元素数

位点数

空间群

Pm (#6)

晶系

monoclinic

体积

734.83

Å³

晶胞参数 a

5.9692

晶胞参数 b

10.1762

晶胞参数 c

12.0976

α 角

89.51

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

Pb12ICl7O8

12.00 · 42.9%

1.00 · 3.6%

7.00 · 25.0%

8.00 · 28.6%

能量与稳定性

凸包上方能量

0.0010

eV/atom

形成能

-1.5190

eV/atom

校正后总能量

-137.0259

原始总能量

-131.4076

电子结构

间接带隙

2.4661

直接带隙

2.4888

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB7C8D12_0_spg6

分解产物

Pb3(IO)2 Pb3(ClO)2

计算时间

2024-09-13 12:48:39.576658

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: agm009015271).

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 agm009015271
data_agm009015271
_cell_length_a     5.96923
_cell_length_b     10.17620
_cell_length_c     12.09759
_cell_angle_alpha  89.50695
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       734.82938
_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 0.28402 0.93056 1.00000
  Pb2 Pb 0.00000 0.21529 0.44811 1.00000
  Pb3 Pb 0.50000 0.72247 0.05898 1.00000
  Pb4 Pb 0.50000 0.78723 0.55353 1.00000
  Pb5 Pb 0.00000 0.87884 0.21745 1.00000
  Pb6 Pb 0.00000 0.64835 0.71160 1.00000
  Pb7 Pb 0.50000 0.13433 0.78324 1.00000
  Pb8 Pb 0.50000 0.35568 0.29081 1.00000
  Pb9 Pb 0.00000 0.92513 0.91894 1.00000
  Pb10 Pb 0.00000 0.57349 0.41755 1.00000
  Pb11 Pb 0.50000 0.07984 0.07967 1.00000
  Pb12 Pb 0.50000 0.42980 0.58501 1.00000
  I1 I 0.00000 0.55955 0.12260 1.00000
  Cl1 Cl 0.00000 0.17511 0.20062 1.00000
  Cl2 Cl 0.00000 0.30608 0.69049 1.00000
  Cl3 Cl 0.50000 0.81046 0.80602 1.00000
  Cl4 Cl 0.50000 0.69944 0.30940 1.00000
  Cl5 Cl 0.00000 0.90588 0.62710 1.00000
  Cl6 Cl 0.50000 0.39695 0.86601 1.00000
  Cl7 Cl 0.50000 0.09696 0.37773 1.00000
  O1 O 0.74640 0.89529 0.08045 1.00000
  O2 O 0.25521 0.61470 0.57717 1.00000
  O3 O 0.24562 0.10886 0.91915 1.00000
  O4 O 0.75516 0.38871 0.42552 1.00000
  O5 O 0.75438 0.10886 0.91915 1.00000
  O6 O 0.24484 0.38871 0.42552 1.00000
  O7 O 0.25360 0.89529 0.08045 1.00000
  O8 O 0.74479 0.61470 0.57717 1.00000

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