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VCuPbO5

Alexandria ALEX

Alex-ID: agm005064862 · 空间群: C2/c (#15)

基础信息

化学式
VCuPbO5
Alex-ID
agm005064862
元素数
4
位点数
16
空间群
C2/c (#15)
晶系
monoclinic
体积
258.48
ų
晶胞参数 a
6.0081
Å
晶胞参数 b
6.0081
Å
晶胞参数 c
8.2089
Å
α 角
110.10
°
β 角
110.10
°
γ 角
90.64
°

组成

元素组成(原子分数)
组成信息
化学式
VCuPbO5
V
2.00 · 12.5%
Cu
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
0.1228
eV/atom
形成能
-1.6278
eV/atom
校正后总能量
-109.6010
eV
原始总能量
-99.2141
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0213
eV
费米能级态密度
6.2241
总磁矩
1.1080
μB

其他信息

原型 ID

ABCD5_35_spg9

分解产物

Cu5O6 CuO5 V2Pb2O7

计算时间

2022-07-13 06:07:59.059703

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: agm005064862).

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 agm005064862
data_agm005064862
_cell_length_a     6.00808
_cell_length_b     6.00808
_cell_length_c     8.20894
_cell_angle_alpha  110.10373
_cell_angle_beta   110.10373
_cell_angle_gamma  90.64128
_cell_volume       258.48446
_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 0.62468 0.37532 0.25000 1.00000
  V2 V 0.37532 0.62468 0.75000 1.00000
  Cu1 Cu 0.31748 0.68252 0.25000 1.00000
  Cu2 Cu 0.68252 0.31748 0.75000 1.00000
  Pb1 Pb 0.00000 0.00000 0.50000 1.00000
  Pb2 Pb 0.00000 0.00000 0.00000 1.00000
  O1 O 0.10290 0.89710 0.25000 1.00000
  O2 O 0.89710 0.10290 0.75000 1.00000
  O3 O 0.72837 0.25339 0.07260 1.00000
  O4 O 0.27163 0.74661 0.92740 1.00000
  O5 O 0.74661 0.27163 0.42740 1.00000
  O6 O 0.25339 0.72837 0.57260 1.00000
  O7 O 0.66715 0.69673 0.33551 1.00000
  O8 O 0.33285 0.30327 0.66449 1.00000
  O9 O 0.30327 0.33285 0.16449 1.00000
  O10 O 0.69673 0.66715 0.83551 1.00000
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