KVH4O7

Alexandria ALEX

Alex-ID: agm005235207 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

KVH4O7

Alex-ID

agm005235207

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

347.69

Å³

晶胞参数 a

6.1230

晶胞参数 b

7.7270

晶胞参数 c

8.3471

α 角

73.51

β 角

80.48

γ 角

66.91

组成

元素组成（原子分数）

组成信息

化学式

KVH4O7

2.00 · 7.7%

8.00 · 30.8%

14.00 · 53.8%

能量与稳定性

凸包上方能量

0.1664

eV/atom

形成能

-1.4888

eV/atom

校正后总能量

-154.4844

原始总能量

-141.2883

电子结构

间接带隙

0.7601

直接带隙

0.7639

费米能级态密度

-0.2554

总磁矩

2.0050

μB

其他信息

原型 ID

ABC4D7_22_spg1

分解产物

K3V5O14 KVO3 KO12 H2O

计算时间

2023-05-10 15:50:00.391236

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: agm005235207).

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 agm005235207
data_agm005235207
_cell_length_a     6.12302
_cell_length_b     7.72698
_cell_length_c     8.34706
_cell_angle_alpha  73.51415
_cell_angle_beta   80.47850
_cell_angle_gamma  66.90980
_cell_volume       347.69086
_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 0.99391 0.96471 0.93368 1.00000
  K2 K 0.84569 0.56661 0.65275 1.00000
  V1 V 0.51858 0.11469 0.59950 1.00000
  V2 V 0.30011 0.37252 0.95056 1.00000
  H1 H 0.32840 0.33608 0.27587 1.00000
  H2 H 0.51424 0.44296 0.17820 1.00000
  H3 H 0.38193 0.95442 0.44378 1.00000
  H4 H 0.56373 0.98570 0.29348 1.00000
  H5 H 0.57945 0.68559 0.18167 1.00000
  H6 H 0.81688 0.48731 0.15595 1.00000
  H7 H 0.73472 0.34454 0.38828 1.00000
  H8 H 0.93524 0.18236 0.51538 1.00000
  O1 O 0.50030 0.02952 0.09528 1.00000
  O2 O 0.41476 0.89381 0.09567 1.00000
  O3 O 0.23272 0.32183 0.47399 1.00000
  O4 O 0.17884 0.15478 0.59117 1.00000
  O5 O 0.44257 0.31749 0.73385 1.00000
  O6 O 0.61676 0.31019 0.83895 1.00000
  O7 O 0.05285 0.29502 0.93209 1.00000
  O8 O 0.05085 0.31297 0.10040 1.00000
  O9 O 0.66278 0.91487 0.73908 1.00000
  O10 O 0.18590 0.61068 0.88462 1.00000
  O11 O 0.42350 0.36172 0.16626 1.00000
  O12 O 0.54858 0.94429 0.42056 1.00000
  O13 O 0.66801 0.53934 0.22721 1.00000
  O14 O 0.77988 0.21259 0.46667 1.00000

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