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V3PbO8

Alexandria ALEX

Alex-ID: agm005995188 · 空间群: Cm (#8)

基础信息

化学式
V3PbO8
Alex-ID
agm005995188
元素数
3
位点数
12
空间群
Cm (#8)
晶系
monoclinic
体积
193.69
ų
晶胞参数 a
3.7227
Å
晶胞参数 b
8.2413
Å
晶胞参数 c
7.4805
Å
α 角
118.37
°
β 角
104.41
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
V3PbO8
V
3.00 · 25.0%
Pb
1.00 · 8.3%
O
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.0915
eV/atom
形成能
-2.1930
eV/atom
校正后总能量
-97.0459
eV
原始总能量
-86.3816
eV

电子结构

间接带隙
0.9239
eV
直接带隙
1.4375
eV
费米能级态密度
-0.0520
总磁矩
1.0000
μB

其他信息

原型 ID

AB3C8_425_spg8

分解产物

V4O9 V2Pb2O7

计算时间

2023-09-12 10:04:27

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: agm005995188).

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 agm005995188
data_agm005995188
_cell_length_a     3.72271
_cell_length_b     8.24128
_cell_length_c     7.48050
_cell_angle_alpha  118.37000
_cell_angle_beta   104.40816
_cell_angle_gamma  89.99998
_cell_volume       193.69450
_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 0.37005 0.28625 0.74009 1.00000
  V2 V 0.68286 0.18894 0.36572 1.00000
  V3 V 0.60408 0.74623 0.20817 1.00000
  Pb1 Pb 0.33481 0.79315 0.66962 1.00000
  O1 O 0.48905 0.53454 0.97810 1.00000
  O2 O 0.39555 0.10724 0.79109 1.00000
  O3 O 0.83721 0.31946 0.67442 1.00000
  O4 O 0.21725 0.18506 0.43449 1.00000
  O5 O 0.73694 0.76650 0.47388 1.00000
  O6 O 0.11809 0.76584 0.23618 1.00000
  O7 O 0.63452 0.32871 0.26905 1.00000
  O8 O 0.57788 0.94774 0.15576 1.00000
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