BP(PbO2)4

Alexandria ALEX

Alex-ID: agm005264471 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

BP(PbO2)4

Alex-ID

agm005264471

元素数

位点数

空间群

P2_1/c (#14)

晶系

monoclinic

体积

901.09

Å³

晶胞参数 a

7.1756

晶胞参数 b

10.3442

晶胞参数 c

13.1716

α 角

67.17

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

BP(PbO2)4

4.00 · 7.1%

16.00 · 28.6%

32.00 · 57.1%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-2.1475

eV/atom

校正后总能量

-386.6054

原始总能量

-364.1321

电子结构

间接带隙

2.7657

直接带隙

2.9039

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

ABC4D8_21_spg14

分解产物

BP(PbO2)4

计算时间

2022-12-17 10:45:22.511664

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: agm005264471).

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 agm005264471
data_agm005264471
_cell_length_a     7.17564
_cell_length_b     10.34421
_cell_length_c     13.17164
_cell_angle_alpha  67.16936
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       901.08716
_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
  B1 B 0.74240 0.53816 0.14309 1.00000
  B2 B 0.24240 0.46184 0.35691 1.00000
  B3 B 0.25760 0.46184 0.85691 1.00000
  B4 B 0.75760 0.53816 0.64309 1.00000
  P1 P 0.75063 0.10141 0.10370 1.00000
  P2 P 0.25063 0.89859 0.39630 1.00000
  P3 P 0.24937 0.89859 0.89630 1.00000
  P4 P 0.74937 0.10141 0.60370 1.00000
  Pb1 Pb 0.22667 0.13756 0.06449 1.00000
  Pb2 Pb 0.72667 0.86244 0.43551 1.00000
  Pb3 Pb 0.77333 0.86244 0.93551 1.00000
  Pb4 Pb 0.27333 0.13756 0.56449 1.00000
  Pb5 Pb 0.19250 0.54764 0.07534 1.00000
  Pb6 Pb 0.69250 0.45236 0.42466 1.00000
  Pb7 Pb 0.80750 0.45236 0.92466 1.00000
  Pb8 Pb 0.30750 0.54764 0.57534 1.00000
  Pb9 Pb 0.99667 0.24052 0.29226 1.00000
  Pb10 Pb 0.49667 0.75948 0.20774 1.00000
  Pb11 Pb 0.00333 0.75948 0.70774 1.00000
  Pb12 Pb 0.50333 0.24052 0.79226 1.00000
  Pb13 Pb 0.49326 0.22787 0.26555 1.00000
  Pb14 Pb 0.99326 0.77213 0.23445 1.00000
  Pb15 Pb 0.50674 0.77213 0.73445 1.00000
  Pb16 Pb 0.00674 0.22787 0.76555 1.00000
  O1 O 0.22376 0.29273 0.16199 1.00000
  O2 O 0.72376 0.70727 0.33801 1.00000
  O3 O 0.77624 0.70727 0.83801 1.00000
  O4 O 0.27624 0.29273 0.66199 1.00000
  O5 O 0.85253 0.06776 0.21552 1.00000
  O6 O 0.35253 0.93224 0.28448 1.00000
  O7 O 0.14747 0.93224 0.78448 1.00000
  O8 O 0.64747 0.06776 0.71552 1.00000
  O9 O 0.68300 0.96159 0.09702 1.00000
  O10 O 0.18300 0.03841 0.40298 1.00000
  O11 O 0.31700 0.03841 0.90298 1.00000
  O12 O 0.81700 0.96159 0.59702 1.00000
  O13 O 0.89047 0.17586 0.00727 1.00000
  O14 O 0.39047 0.82414 0.49273 1.00000
  O15 O 0.10953 0.82414 0.99273 1.00000
  O16 O 0.60953 0.17586 0.50727 1.00000
  O17 O 0.24926 0.31728 0.88486 1.00000
  O18 O 0.74926 0.68272 0.61514 1.00000
  O19 O 0.75074 0.68272 0.11514 1.00000
  O20 O 0.25074 0.31728 0.38486 1.00000
  O21 O 0.58164 0.20253 0.09104 1.00000
  O22 O 0.08164 0.79747 0.40896 1.00000
  O23 O 0.41836 0.79747 0.90896 1.00000
  O24 O 0.91836 0.20253 0.59104 1.00000
  O25 O 0.60505 0.46268 0.21519 1.00000
  O26 O 0.10505 0.53732 0.28481 1.00000
  O27 O 0.39495 0.53732 0.78481 1.00000
  O28 O 0.89495 0.46268 0.71519 1.00000
  O29 O 0.12509 0.52586 0.90041 1.00000
  O30 O 0.62509 0.47414 0.59959 1.00000
  O31 O 0.87491 0.47414 0.09959 1.00000
  O32 O 0.37491 0.52586 0.40041 1.00000

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