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K2VCrO5

Alexandria ALEX

Alex-ID: agm005151111 · 空间群: Cmc2_1 (#36)

基础信息

化学式
K2VCrO5
Alex-ID
agm005151111
元素数
4
位点数
18
空间群
Cmc2_1 (#36)
晶系
orthorhombic
体积
260.83
ų
晶胞参数 a
3.2591
Å
晶胞参数 b
6.3377
Å
晶胞参数 c
13.0671
Å
α 角
90.00
°
β 角
90.00
°
γ 角
104.90
°

组成

元素组成(原子分数)
组成信息
化学式
K2VCrO5
K
4.00 · 22.2%
V
2.00 · 11.1%
Cr
2.00 · 11.1%
O
10.00 · 55.6%

能量与稳定性

凸包上方能量
0.1933
eV/atom
形成能
-2.1780
eV/atom
校正后总能量
-130.6791
eV
原始总能量
-116.2661
eV

电子结构

间接带隙
1.2890
eV
直接带隙
1.3105
eV
费米能级态密度
-0.0039
总磁矩
6.0000
μB

其他信息

原型 ID

ABC2D5_360_spg36

分解产物

K4V2O7 Cr2O3

计算时间

2023-01-17 15:42:18.962777

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: agm005151111).

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 agm005151111
data_agm005151111
_cell_length_a     3.25914
_cell_length_b     6.33765
_cell_length_c     13.06708
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  104.89957
_cell_volume       260.82994
_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 0.82093 0.64185 0.78547 1.00000
  K2 K 0.07364 0.14728 0.67248 1.00000
  K3 K 0.17907 0.35815 0.28547 1.00000
  K4 K 0.92636 0.85272 0.17248 1.00000
  V1 V 0.52330 0.04659 0.94762 1.00000
  V2 V 0.47670 0.95341 0.44762 1.00000
  Cr1 Cr 0.77828 0.55655 0.52810 1.00000
  Cr2 Cr 0.22172 0.44345 0.02810 1.00000
  O1 O 0.38784 0.77568 0.99869 1.00000
  O2 O 0.68258 0.36515 0.93229 1.00000
  O3 O 0.49580 0.99159 0.82026 1.00000
  O4 O 0.27445 0.54890 0.62428 1.00000
  O5 O 0.94475 0.88950 0.51478 1.00000
  O6 O 0.61216 0.22432 0.49869 1.00000
  O7 O 0.31742 0.63485 0.43229 1.00000
  O8 O 0.50420 0.00841 0.32026 1.00000
  O9 O 0.72555 0.45110 0.12428 1.00000
  O10 O 0.05525 0.11050 0.01478 1.00000
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