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K2CaVO4

Alexandria ALEX

Alex-ID: agm004765355 · 空间群: Fddd (#70)

基础信息

化学式
K2CaVO4
Alex-ID
agm004765355
元素数
4
位点数
16
空间群
Fddd (#70)
晶系
orthorhombic
体积
414.08
ų
晶胞参数 a
5.8835
Å
晶胞参数 b
6.9158
Å
晶胞参数 c
11.6233
Å
α 角
83.82
°
β 角
75.34
°
γ 角
64.83
°

组成

元素组成(原子分数)
组成信息
化学式
K2CaVO4
K
4.00 · 25.0%
Ca
2.00 · 12.5%
V
2.00 · 12.5%
O
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.3411
eV/atom
形成能
-2.1967
eV/atom
校正后总能量
-101.4632
eV
原始总能量
-92.4809
eV

电子结构

间接带隙
0.7990
eV
直接带隙
0.9373
eV
费米能级态密度
-0.2220
总磁矩
2.0000
μB

其他信息

原型 ID

ABC2D4_489_spg70

分解产物

CaV2O4 K3VO4 CaO V

计算时间

2023-01-28 01:39:41.509985

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: agm004765355).

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 agm004765355
data_agm004765355
_cell_length_a     5.88346
_cell_length_b     6.91579
_cell_length_c     11.62332
_cell_angle_alpha  83.81985
_cell_angle_beta   75.33965
_cell_angle_gamma  64.82627
_cell_volume       414.08476
_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 0.20041 1.00000 0.59918 1.00000
  K2 K 0.79959 0.00000 0.40082 1.00000
  K3 K 0.54959 0.50000 0.90082 1.00000
  K4 K 0.95041 0.50000 0.09918 1.00000
  Ca1 Ca 0.75000 0.50000 0.50000 1.00000
  Ca2 Ca 0.00000 0.00000 0.00000 1.00000
  V1 V 0.25000 0.50000 0.50000 1.00000
  V2 V 0.50000 0.00000 0.00000 1.00000
  O1 O 0.35248 0.81457 0.06603 1.00000
  O2 O 0.23308 0.18543 0.93397 1.00000
  O3 O 0.83295 0.81457 0.93397 1.00000
  O4 O 0.58150 0.18543 0.06603 1.00000
  O5 O 0.39752 0.68543 0.43397 1.00000
  O6 O 0.51692 0.31457 0.56603 1.00000
  O7 O 0.91705 0.68543 0.56603 1.00000
  O8 O 0.16850 0.31457 0.43397 1.00000
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