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VPbO2

Alexandria ALEX

Alex-ID: agm005248260 · 空间群: I4_1/a (#88)

基础信息

化学式
VPbO2
Alex-ID
agm005248260
元素数
3
位点数
16
空间群
I4_1/a (#88)
晶系
tetragonal
体积
251.33
ų
晶胞参数 a
7.4078
Å
晶胞参数 b
7.4078
Å
晶胞参数 c
7.4078
Å
α 角
126.97
°
β 角
126.97
°
γ 角
78.30
°

组成

元素组成(原子分数)
组成信息
化学式
VPbO2
V
4.00 · 25.0%
Pb
4.00 · 25.0%
O
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.5348
eV/atom
形成能
-1.3915
eV/atom
校正后总能量
-113.2371
eV
原始总能量
-100.8908
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0085
eV
费米能级态密度
1.2101
总磁矩
12.0006
μB

其他信息

原型 ID

ABC2_6870_spg141

分解产物

PbO V2O3 Pb

计算时间

2023-05-07 10:25:42.721348

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: agm005248260).

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 agm005248260
data_agm005248260
_cell_length_a     7.40777
_cell_length_b     7.40777
_cell_length_c     7.40777
_cell_angle_alpha  126.96708
_cell_angle_beta   126.96708
_cell_angle_gamma  78.30441
_cell_volume       251.32922
_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
  V1 V 0.87500 0.62500 0.75000 1.00000
  V2 V 0.87500 0.12500 0.25000 1.00000
  V3 V 0.37500 0.12500 0.25000 1.00000
  V4 V 0.87500 0.12500 0.75000 1.00000
  Pb1 Pb 0.37500 0.12500 0.75000 1.00000
  Pb2 Pb 0.37500 0.62500 0.25000 1.00000
  Pb3 Pb 0.87500 0.62500 0.25000 1.00000
  Pb4 Pb 0.37500 0.62500 0.75000 1.00000
  O1 O 0.69622 0.40528 0.30898 1.00000
  O2 O 0.09630 0.38724 0.69102 1.00000
  O3 O 0.15528 0.34630 0.20907 1.00000
  O4 O 0.05378 0.84472 0.19102 1.00000
  O5 O 0.13724 0.94622 0.79093 1.00000
  O6 O 0.65370 0.86276 0.80898 1.00000
  O7 O 0.59472 0.90370 0.29093 1.00000
  O8 O 0.61276 0.30378 0.70907 1.00000
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