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V2Cu2O7

Alexandria ALEX

Alex-ID: agm005287202 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式
V2Cu2O7
Alex-ID
agm005287202
元素数
3
位点数
22
空间群
C2/c (#15)
晶系
monoclinic
体积
279.55
ų
晶胞参数 a
6.5364
Å
晶胞参数 b
6.5364
Å
晶胞参数 c
9.1738
Å
α 角
66.49
°
β 角
66.49
°
γ 角
106.64
°

组成

元素组成（原子分数）
组成信息
化学式
V2Cu2O7
V
4.00 · 18.2%
Cu
4.00 · 18.2%
O
14.00 · 63.6%

能量与稳定性

凸包上方能量
0.0311
eV/atom
形成能
-1.7722
eV/atom
校正后总能量
-161.5173
eV
原始总能量
-144.9572
eV

电子结构

间接带隙
0.1841
eV
直接带隙
0.1925
eV
费米能级态密度
3.1040
总磁矩
0.0000
μB

其他信息

原型 ID

A2B2C7_1095_spg15

分解产物

V2CuO6 CuO

计算时间

2023-05-09 08:13:51.944009

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: agm005287202).

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 agm005287202
data_agm005287202
_cell_length_a     6.53639
_cell_length_b     6.53639
_cell_length_c     9.17383
_cell_angle_alpha  66.49340
_cell_angle_beta   66.49340
_cell_angle_gamma  106.64134
_cell_volume       279.54874
_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 0.73612 0.75054 0.79546 1.00000
  V2 V 0.75054 0.73612 0.29546 1.00000
  V3 V 0.24946 0.26388 0.70454 1.00000
  V4 V 0.26388 0.24946 0.20454 1.00000
  Cu1 Cu 0.68831 0.15711 0.04789 1.00000
  Cu2 Cu 0.15711 0.68831 0.54789 1.00000
  Cu3 Cu 0.84289 0.31169 0.45211 1.00000
  Cu4 Cu 0.31169 0.84289 0.95211 1.00000
  O1 O 0.84591 0.69840 0.61996 1.00000
  O2 O 0.30160 0.15409 0.88004 1.00000
  O3 O 0.65023 0.44746 0.01378 1.00000
  O4 O 0.44746 0.65023 0.51378 1.00000
  O5 O 0.99860 0.64542 0.21232 1.00000
  O6 O 0.55254 0.34977 0.48622 1.00000
  O7 O 0.34977 0.55254 0.98622 1.00000
  O8 O 0.69840 0.84591 0.11996 1.00000
  O9 O 0.15409 0.30160 0.38004 1.00000
  O10 O 0.03470 0.96530 0.75000 1.00000
  O11 O 0.64542 0.99860 0.71232 1.00000
  O12 O 0.35458 0.00140 0.28768 1.00000
  O13 O 0.96530 0.03470 0.25000 1.00000
  O14 O 0.00140 0.35458 0.78768 1.00000
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