VCu(PO4)2

Alexandria ALEX

Alex-ID: agm005265091 · 空间群: P2_1/m (#11)

Alexandria Database API

基础信息

化学式

VCu(PO4)2

Alex-ID

agm005265091

元素数

位点数

空间群

P2_1/m (#11)

晶系

monoclinic

体积

291.86

Å³

晶胞参数 a

5.9574

晶胞参数 b

4.9096

晶胞参数 c

10.0077

α 角

85.61

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

VCu(PO4)2

2.00 · 8.3%

4.00 · 16.7%

16.00 · 66.7%

能量与稳定性

凸包上方能量

0.0327

eV/atom

形成能

-2.3085

eV/atom

校正后总能量

-182.9311

原始总能量

-168.3305

电子结构

间接带隙

0.2791

直接带隙

0.5033

费米能级态密度

2.0354

总磁矩

3.9982

μB

其他信息

原型 ID

ABC2D8_55_spg11

分解产物

VP2O7 CuO

计算时间

2023-05-10 03:34:22.869392

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: agm005265091).

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

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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 agm005265091
data_agm005265091
_cell_length_a     5.95745
_cell_length_b     4.90965
_cell_length_c     10.00771
_cell_angle_alpha  85.61351
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       291.85779
_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 0.56023 0.21095 1.00000
  V2 V 0.75000 0.43977 0.78905 1.00000
  Cu1 Cu 0.75000 0.13577 0.29901 1.00000
  Cu2 Cu 0.25000 0.86423 0.70099 1.00000
  P1 P 0.75000 0.58992 0.09128 1.00000
  P2 P 0.25000 0.09500 0.39515 1.00000
  P3 P 0.75000 0.90500 0.60485 1.00000
  P4 P 0.25000 0.41008 0.90872 1.00000
  O1 O 0.25000 0.32824 0.06079 1.00000
  O2 O 0.75000 0.27918 0.11763 1.00000
  O3 O 0.96437 0.71574 0.15609 1.00000
  O4 O 0.53563 0.71574 0.15609 1.00000
  O5 O 0.05663 0.27249 0.32362 1.00000
  O6 O 0.44337 0.27249 0.32362 1.00000
  O7 O 0.25000 0.79781 0.35946 1.00000
  O8 O 0.75000 0.88543 0.45431 1.00000
  O9 O 0.25000 0.11457 0.54569 1.00000
  O10 O 0.75000 0.20219 0.64054 1.00000
  O11 O 0.94337 0.72751 0.67638 1.00000
  O12 O 0.55663 0.72751 0.67638 1.00000
  O13 O 0.46437 0.28426 0.84391 1.00000
  O14 O 0.03563 0.28426 0.84391 1.00000
  O15 O 0.25000 0.72082 0.88237 1.00000
  O16 O 0.75000 0.67176 0.93921 1.00000

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