K2V2Cu(PO6)2

Alexandria ALEX

Alex-ID: agm010688024 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

K2V2Cu(PO6)2

Alex-ID

agm010688024

元素数

位点数

空间群

P2_1/c (#14)

晶系

monoclinic

体积

560.16

Å³

晶胞参数 a

5.0266

晶胞参数 b

11.5773

晶胞参数 c

9.7073

α 角

90.00

β 角

97.44

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

K2V2Cu(PO6)2

4.00 · 10.5%

2.00 · 5.3%

4.00 · 10.5%

24.00 · 63.2%

能量与稳定性

凸包上方能量

0.0166

eV/atom

形成能

-2.3707

eV/atom

校正后总能量

-279.9261

原始总能量

-256.3431

电子结构

间接带隙

0.9405

直接带隙

0.9405

费米能级态密度

-0.1820

总磁矩

1.9997

μB

其他信息

原型 ID

AB2C2D2E12_5_spg14

分解产物

K2V2P2O11 CuO

计算时间

2025-03-29 19:30:55

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: agm010688024).

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 agm010688024
data_agm010688024
_cell_length_a     5.02661
_cell_length_b     11.57733
_cell_length_c     9.70730
_cell_angle_alpha  90.00000
_cell_angle_beta   97.43597
_cell_angle_gamma  90.00000
_cell_volume       560.16237
_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
  K1 K 0.88961 0.62099 0.62258 1.00000
  K2 K 0.11039 0.37901 0.37742 1.00000
  K3 K 0.11039 0.12099 0.87742 1.00000
  K4 K 0.88961 0.87901 0.12258 1.00000
  V1 V 0.54604 0.11383 0.25184 1.00000
  V2 V 0.45396 0.88617 0.74816 1.00000
  V3 V 0.45396 0.61383 0.24816 1.00000
  V4 V 0.54604 0.38617 0.75184 1.00000
  Cu1 Cu 0.00000 0.00000 0.50000 1.00000
  Cu2 Cu 0.00000 0.50000 0.00000 1.00000
  P1 P 0.52136 0.13936 0.58089 1.00000
  P2 P 0.47864 0.86064 0.41911 1.00000
  P3 P 0.47864 0.63936 0.91911 1.00000
  P4 P 0.52136 0.36064 0.08089 1.00000
  O1 O 0.56930 0.82416 0.57186 1.00000
  O2 O 0.55972 0.73488 0.82157 1.00000
  O3 O 0.61928 0.52767 0.36659 1.00000
  O4 O 0.13462 0.88116 0.77120 1.00000
  O5 O 0.38072 0.47233 0.63341 1.00000
  O6 O 0.38072 0.02767 0.13341 1.00000
  O7 O 0.35049 0.03043 0.61335 1.00000
  O8 O 0.43070 0.32416 0.92814 1.00000
  O9 O 0.44028 0.26512 0.17843 1.00000
  O10 O 0.35049 0.46957 0.11335 1.00000
  O11 O 0.17679 0.61225 0.89060 1.00000
  O12 O 0.64951 0.53043 0.88665 1.00000
  O13 O 0.55972 0.76512 0.32157 1.00000
  O14 O 0.64951 0.96957 0.38665 1.00000
  O15 O 0.13462 0.61884 0.27120 1.00000
  O16 O 0.82321 0.11225 0.60940 1.00000
  O17 O 0.61928 0.97233 0.86659 1.00000
  O18 O 0.17679 0.88775 0.39060 1.00000
  O19 O 0.86538 0.38116 0.72880 1.00000
  O20 O 0.86538 0.11884 0.22880 1.00000
  O21 O 0.43070 0.17584 0.42814 1.00000
  O22 O 0.82321 0.38775 0.10940 1.00000
  O23 O 0.56930 0.67584 0.07186 1.00000
  O24 O 0.44028 0.23488 0.67843 1.00000

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