V2Cu(PO7)2

Alexandria ALEX

Alex-ID: agm005263133 · 空间群: P2_1/m (#11)

Alexandria Database API

基础信息

化学式

V2Cu(PO7)2

Alex-ID

agm005263133

元素数

位点数

空间群

P2_1/m (#11)

晶系

monoclinic

体积

570.76

Å³

晶胞参数 a

8.8773

晶胞参数 b

7.4609

晶胞参数 c

8.8861

α 角

75.87

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

V2Cu(PO7)2

4.00 · 10.5%

2.00 · 5.3%

4.00 · 10.5%

28.00 · 73.7%

能量与稳定性

凸包上方能量

0.1253

eV/atom

形成能

-1.9018

eV/atom

校正后总能量

-277.5303

原始总能量

-251.1382

电子结构

间接带隙

0.4954

直接带隙

0.4990

费米能级态密度

-0.2665

总磁矩

1.9694

μB

其他信息

原型 ID

AB2C2D14_33_spg11

分解产物

Cu5O6 VPO5 CuO5

计算时间

2024-10-13 23:21:45

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: agm005263133).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005263133
data_agm005263133
_cell_length_a     8.87734
_cell_length_b     7.46089
_cell_length_c     8.88615
_cell_angle_alpha  75.87364
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       570.75683
_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 0.25000 0.93609 0.51727 1.00000
  V2 V 0.75000 0.06391 0.48273 1.00000
  V3 V 0.75000 0.90412 0.02701 1.00000
  V4 V 0.25000 0.09588 0.97299 1.00000
  Cu1 Cu 0.75000 0.48548 0.92780 1.00000
  Cu2 Cu 0.25000 0.51452 0.07220 1.00000
  P1 P 0.50091 0.00104 0.74917 1.00000
  P2 P 0.00091 0.99896 0.25083 1.00000
  P3 P 0.49909 0.99896 0.25083 1.00000
  P4 P 0.99909 0.00104 0.74917 1.00000
  O1 O 0.59668 0.87282 0.87568 1.00000
  O2 O 0.09668 0.12718 0.12432 1.00000
  O3 O 0.40332 0.12718 0.12432 1.00000
  O4 O 0.90332 0.87282 0.87568 1.00000
  O5 O 0.39838 0.87377 0.67804 1.00000
  O6 O 0.89838 0.12623 0.32196 1.00000
  O7 O 0.60162 0.12623 0.32196 1.00000
  O8 O 0.10162 0.87377 0.67804 1.00000
  O9 O 0.40427 0.13663 0.81592 1.00000
  O10 O 0.90427 0.86337 0.18408 1.00000
  O11 O 0.59573 0.86337 0.18408 1.00000
  O12 O 0.09573 0.13663 0.81592 1.00000
  O13 O 0.60161 0.12150 0.62049 1.00000
  O14 O 0.10161 0.87850 0.37951 1.00000
  O15 O 0.39839 0.87850 0.37951 1.00000
  O16 O 0.89839 0.12150 0.62049 1.00000
  O17 O 0.25000 0.15615 0.47465 1.00000
  O18 O 0.75000 0.84385 0.52535 1.00000
  O19 O 0.75000 0.13022 0.98454 1.00000
  O20 O 0.25000 0.86978 0.01546 1.00000
  O21 O 0.25000 0.52805 0.34431 1.00000
  O22 O 0.75000 0.47195 0.65569 1.00000
  O23 O 0.75000 0.60886 0.06794 1.00000
  O24 O 0.25000 0.39114 0.93206 1.00000
  O25 O 0.87201 0.46465 0.74539 1.00000
  O26 O 0.37201 0.53535 0.25461 1.00000
  O27 O 0.12799 0.53535 0.25461 1.00000
  O28 O 0.62799 0.46465 0.74539 1.00000

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