KV2P2H4O13

Alexandria ALEX

Alex-ID: agm005290942 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

KV2P2H4O13

Alex-ID

agm005290942

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

266.91

Å³

晶胞参数 a

6.2988

晶胞参数 b

6.3208

晶胞参数 c

6.8612

α 角

84.96

β 角

101.20

γ 角

90.27

组成

元素组成（原子分数）

组成信息

化学式

KV2P2H4O13

1.00 · 4.5%

2.00 · 9.1%

4.00 · 18.2%

13.00 · 59.1%

能量与稳定性

凸包上方能量

0.1071

eV/atom

形成能

-2.0757

eV/atom

校正后总能量

-153.2403

原始总能量

-140.7465

电子结构

间接带隙

0.8452

直接带隙

0.9258

费米能级态密度

-0.1338

总磁矩

1.0000

μB

其他信息

原型 ID

AB2C2D4E13_2_spg2

分解产物

VPO5 KVPHO6 KO12 H2O

计算时间

2023-05-08 22:55:30.298499

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: agm005290942).

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 agm005290942
data_agm005290942
_cell_length_a     6.29881
_cell_length_b     6.32081
_cell_length_c     6.86116
_cell_angle_alpha  84.96093
_cell_angle_beta   101.19944
_cell_angle_gamma  90.27044
_cell_volume       266.90835
_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 0.00000 0.00000 0.00000 1.00000
  V1 V 0.27667 0.74624 0.60200 1.00000
  V2 V 0.72333 0.25376 0.39800 1.00000
  P1 P 0.25047 0.25020 0.49836 1.00000
  P2 P 0.74953 0.74980 0.50164 1.00000
  H1 H 0.45074 0.67565 0.01805 1.00000
  H2 H 0.54926 0.32435 0.98195 1.00000
  H3 H 0.18636 0.60194 0.96953 1.00000
  H4 H 0.81364 0.39806 0.03047 1.00000
  O1 O 0.27830 0.04741 0.64648 1.00000
  O2 O 0.72170 0.95259 0.35352 1.00000
  O3 O 0.58851 0.74925 0.64734 1.00000
  O4 O 0.41149 0.25075 0.35266 1.00000
  O5 O 0.28878 0.43739 0.63059 1.00000
  O6 O 0.71122 0.56261 0.36941 1.00000
  O7 O 0.97696 0.73963 0.63766 1.00000
  O8 O 0.02304 0.26037 0.36234 1.00000
  O9 O 0.31388 0.70351 0.92528 1.00000
  O10 O 0.68612 0.29649 0.07472 1.00000
  O11 O 0.22709 0.77738 0.36040 1.00000
  O12 O 0.77291 0.22262 0.63960 1.00000
  O13 O 0.00000 0.50000 0.00000 1.00000

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