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KPrV4O12

Alexandria ALEX

Alex-ID: agm005251867 · 空间群: Amm2 (#38)

基础信息

化学式
KPrV4O12
Alex-ID
agm005251867
元素数
4
位点数
18
空间群
Amm2 (#38)
晶系
orthorhombic
体积
266.52
ų
晶胞参数 a
6.3268
Å
晶胞参数 b
6.3268
Å
晶胞参数 c
7.2567
Å
α 角
90.00
°
β 角
90.00
°
γ 角
113.43
°

组成

元素组成(原子分数)
组成信息
化学式
KPrV4O12
K
1.00 · 5.6%
Pr
1.00 · 5.6%
V
4.00 · 22.2%
O
12.00 · 66.7%

能量与稳定性

凸包上方能量
0.0849
eV/atom
形成能
-2.5486
eV/atom
校正后总能量
-147.7340
eV
原始总能量
-132.5785
eV

电子结构

间接带隙
0.7211
eV
直接带隙
0.7223
eV
费米能级态密度
-0.0860
总磁矩
0.0000
μB

其他信息

原型 ID

ABC4D12_106_spg38

分解产物

KV3O8 PrVO4

计算时间

2023-05-07 17:40:24.502165

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: agm005251867).

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
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm005251867
data_agm005251867
_cell_length_a     6.32678
_cell_length_b     6.32678
_cell_length_c     7.25672
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  113.42884
_cell_volume       266.52495
_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 0.97781 0.02219 0.50000 1.00000
  Pr1 Pr 0.43082 0.56918 0.00000 1.00000
  V1 V 0.95238 0.53549 0.75277 1.00000
  V2 V 0.95238 0.53549 0.24723 1.00000
  V3 V 0.46451 0.04762 0.24723 1.00000
  V4 V 0.46451 0.04762 0.75277 1.00000
  O1 O 0.78447 0.67757 0.79854 1.00000
  O2 O 0.32243 0.21553 0.79854 1.00000
  O3 O 0.32243 0.21553 0.20146 1.00000
  O4 O 0.78447 0.67757 0.20146 1.00000
  O5 O 0.27482 0.72518 0.75893 1.00000
  O6 O 0.77156 0.22844 0.71990 1.00000
  O7 O 0.77156 0.22844 0.28010 1.00000
  O8 O 0.27482 0.72518 0.24107 1.00000
  O9 O 0.00879 0.46238 0.00000 1.00000
  O10 O 0.97523 0.57221 0.50000 1.00000
  O11 O 0.53762 0.99121 0.00000 1.00000
  O12 O 0.42779 0.02477 0.50000 1.00000
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