Pa2PbO6

Alexandria ALEX

Alex-ID: agm005655050 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

Pa2PbO6

Alex-ID

agm005655050

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

167.42

Å³

晶胞参数 a

4.3136

晶胞参数 b

6.2255

晶胞参数 c

7.2196

α 角

70.15

β 角

72.62

γ 角

69.73

组成

元素组成（原子分数）

组成信息

化学式

Pa2PbO6

2.00 · 22.2%

1.00 · 11.1%

6.00 · 66.7%

能量与稳定性

凸包上方能量

0.0700

eV/atom

形成能

-3.4635

eV/atom

校正后总能量

-83.6260

原始总能量

-79.4123

电子结构

间接带隙

2.6163

直接带隙

2.7052

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C6_992_spg12

分解产物

Pa2PbO6

计算时间

2023-07-09 02:14:53.488203

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: agm005655050).

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 agm005655050
data_agm005655050
_cell_length_a     4.31363
_cell_length_b     6.22550
_cell_length_c     7.21963
_cell_angle_alpha  70.15110
_cell_angle_beta   72.61788
_cell_angle_gamma  69.72977
_cell_volume       167.42496
_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
  Pa1 Pa 0.82370 0.74067 0.61193 1.00000
  Pa2 Pa 0.17630 0.25933 0.38807 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
  O1 O 0.28634 0.85672 0.57059 1.00000
  O2 O 0.71366 0.14328 0.42941 1.00000
  O3 O 0.65855 0.79943 0.88347 1.00000
  O4 O 0.99164 0.34340 0.67333 1.00000
  O5 O 0.34145 0.20057 0.11653 1.00000
  O6 O 0.00836 0.65660 0.32667 1.00000

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