导航

HEAS Data Platform · 材料科学计算数据库

VGePbO5

Alexandria ALEX

Alex-ID: agm027242566 · 空间群: C2/c (#15)

基础信息

化学式
VGePbO5
Alex-ID
agm027242566
元素数
4
位点数
16
空间群
C2/c (#15)
晶系
monoclinic
体积
212.69
ų
晶胞参数 a
5.7815
Å
晶胞参数 b
5.7815
Å
晶胞参数 c
7.2406
Å
α 角
75.93
°
β 角
104.07
°
γ 角
73.93
°

组成

元素组成(原子分数)
组成信息
化学式
VGePbO5
V
2.00 · 12.5%
Ge
2.00 · 12.5%
Pb
2.00 · 12.5%
O
10.00 · 62.5%

能量与稳定性

凸包上方能量
0.0083
eV/atom
形成能
-2.1267
eV/atom
校正后总能量
-118.4985
eV
原始总能量
-108.1116
eV

电子结构

间接带隙
0.8654
eV
直接带隙
0.8947
eV
费米能级态密度
-0.0495
总磁矩
1.9983
μB

其他信息

原型 ID

ABCD5_28_spg15

分解产物

V3O5 VGeO4 GePbO3 V2Pb2O7

计算时间

2024-12-05 23:16:50

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: agm027242566).

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 agm027242566
data_agm027242566
_cell_length_a     5.78153
_cell_length_b     5.78153
_cell_length_c     7.24058
_cell_angle_alpha  75.92562
_cell_angle_beta   104.07438
_cell_angle_gamma  73.92573
_cell_volume       212.69448
_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 0.00000 0.00000 0.00000 1.00000
  V2 V 0.00000 0.00000 0.50000 1.00000
  Ge1 Ge 0.68638 0.68638 0.25000 1.00000
  Ge2 Ge 0.31362 0.31362 0.75000 1.00000
  Pb1 Pb 0.32941 0.32941 0.25000 1.00000
  Pb2 Pb 0.67059 0.67059 0.75000 1.00000
  O1 O 0.05173 0.05173 0.25000 1.00000
  O2 O 0.94827 0.94827 0.75000 1.00000
  O3 O 0.70115 0.89151 0.39789 1.00000
  O4 O 0.29885 0.10849 0.60211 1.00000
  O5 O 0.89151 0.70115 0.10211 1.00000
  O6 O 0.10849 0.29885 0.89789 1.00000
  O7 O 0.37008 0.76232 0.08924 1.00000
  O8 O 0.62992 0.23768 0.91076 1.00000
  O9 O 0.76232 0.37008 0.41076 1.00000
  O10 O 0.23768 0.62992 0.58924 1.00000
获取直接链接