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Be2B2PbO6

Alexandria ALEX

Alex-ID: agm004574804 · 空间群: P-1 (#2)

基础信息

化学式
Be2B2PbO6
Alex-ID
agm004574804
元素数
4
位点数
11
空间群
P-1 (#2)
晶系
triclinic
体积
119.14
ų
晶胞参数 a
4.7412
Å
晶胞参数 b
4.7397
Å
晶胞参数 c
6.2842
Å
α 角
106.29
°
β 角
96.44
°
γ 角
61.55
°

组成

元素组成(原子分数)
组成信息
化学式
Be2B2PbO6
Be
2.00 · 18.2%
B
2.00 · 18.2%
Pb
1.00 · 9.1%
O
6.00 · 54.5%

能量与稳定性

凸包上方能量
0.0361
eV/atom
形成能
-2.6912
eV/atom
校正后总能量
-83.8683
eV
原始总能量
-79.6546
eV

电子结构

间接带隙
3.6115
eV
直接带隙
3.9132
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C2D6_315_spg2

分解产物

B4PbO7 B10(Pb2O7)3 BeO

计算时间

2022-06-23 06:44:21.209341

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: agm004574804).

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
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm004574804
data_agm004574804
_cell_length_a     4.74119
_cell_length_b     4.73965
_cell_length_c     6.28417
_cell_angle_alpha  106.29371
_cell_angle_beta   96.43634
_cell_angle_gamma  61.55162
_cell_volume       119.13747
_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
  Be1 Be 0.85186 0.42032 0.85948 1.00000
  Be2 Be 0.14814 0.57968 0.14052 1.00000
  B1 B 0.21149 0.74315 0.79363 1.00000
  B2 B 0.78851 0.25685 0.20637 1.00000
  Pb1 Pb 0.50000 0.00000 0.50000 1.00000
  O1 O 0.52767 0.65152 0.75891 1.00000
  O2 O 0.85462 0.48286 0.14281 1.00000
  O3 O 0.96902 0.02871 0.74983 1.00000
  O4 O 0.14538 0.51714 0.85719 1.00000
  O5 O 0.03098 0.97129 0.25017 1.00000
  O6 O 0.47233 0.34848 0.24109 1.00000
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