P2PbO8

Alexandria ALEX

Alex-ID: agm005288458 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

P2PbO8

Alex-ID

agm005288458

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

349.14

Å³

晶胞参数 a

6.1685

晶胞参数 b

9.9766

晶胞参数 c

7.5769

α 角

114.19

β 角

115.76

γ 角

99.20

组成

元素组成（原子分数）

组成信息

化学式

P2PbO8

4.00 · 18.2%

2.00 · 9.1%

16.00 · 72.7%

能量与稳定性

凸包上方能量

0.1932

eV/atom

形成能

-1.9461

eV/atom

校正后总能量

-151.2011

原始总能量

-139.9645

电子结构

间接带隙

0.7434

直接带隙

0.7483

费米能级态密度

-0.3131

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C8_1334_spg2

分解产物

P2PbO8

计算时间

2023-05-09 12:58:00.602561

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: agm005288458).

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 agm005288458
data_agm005288458
_cell_length_a     6.16847
_cell_length_b     9.97656
_cell_length_c     7.57688
_cell_angle_alpha  114.19102
_cell_angle_beta   115.76009
_cell_angle_gamma  99.20310
_cell_volume       349.13774
_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
  P1 P 0.81229 0.96380 0.81973 1.00000
  P2 P 0.18771 0.03620 0.18027 1.00000
  P3 P 0.86245 0.66908 0.53080 1.00000
  P4 P 0.13755 0.33092 0.46920 1.00000
  Pb1 Pb 0.33338 0.65745 0.04014 1.00000
  Pb2 Pb 0.66662 0.34255 0.95986 1.00000
  O1 O 0.72909 0.80554 0.59570 1.00000
  O2 O 0.27091 0.19446 0.40430 1.00000
  O3 O 0.95896 0.63750 0.72291 1.00000
  O4 O 0.04104 0.36250 0.27709 1.00000
  O5 O 0.86579 0.92999 0.02731 1.00000
  O6 O 0.13421 0.07001 0.97269 1.00000
  O7 O 0.63972 0.04757 0.77514 1.00000
  O8 O 0.36028 0.95243 0.22486 1.00000
  O9 O 0.63389 0.53632 0.28756 1.00000
  O10 O 0.36611 0.46368 0.71244 1.00000
  O11 O 0.89428 0.23658 0.45404 1.00000
  O12 O 0.10572 0.76342 0.54596 1.00000
  O13 O 0.02991 0.25047 0.72553 1.00000
  O14 O 0.97009 0.74953 0.27447 1.00000
  O15 O 0.98139 0.62541 0.13015 1.00000
  O16 O 0.01861 0.37459 0.86985 1.00000

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