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K3NdV4O12

Alexandria ALEX

Alex-ID: agm010829432 · 空间群: C2 (#5)

基础信息

化学式
K3NdV4O12
Alex-ID
agm010829432
元素数
4
位点数
20
空间群
C2 (#5)
晶系
monoclinic
体积
303.86
ų
晶胞参数 a
6.5843
Å
晶胞参数 b
6.5843
Å
晶胞参数 c
7.0476
Å
α 角
89.53
°
β 角
89.53
°
γ 角
95.95
°

组成

元素组成(原子分数)
组成信息
化学式
K3NdV4O12
K
3.00 · 15.0%
Nd
1.00 · 5.0%
V
4.00 · 20.0%
O
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.0743
eV/atom
形成能
-2.5786
eV/atom
校正后总能量
-155.6244
eV
原始总能量
-140.4689
eV

电子结构

间接带隙
1.4247
eV
直接带隙
1.4344
eV
费米能级态密度
-0.0001
总磁矩
2.0000
μB

其他信息

原型 ID

AB3C4D12_359_spg38

分解产物

K3V3O8 NdVO4

计算时间

2024-05-04 17:13:52.270466

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: agm010829432).

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 agm010829432
data_agm010829432
_cell_length_a     6.58428
_cell_length_b     6.58428
_cell_length_c     7.04764
_cell_angle_alpha  89.52557
_cell_angle_beta   89.52557
_cell_angle_gamma  95.95057
_cell_volume       303.86443
_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 0.91896 0.08104 0.50000 1.00000
  K2 K 0.53408 0.46592 0.50000 1.00000
  K3 K 0.50571 0.49429 0.00000 1.00000
  Nd1 Nd 0.89831 0.10169 0.00000 1.00000
  V1 V 0.44059 0.02209 0.23908 1.00000
  V2 V 0.97791 0.55941 0.76092 1.00000
  V3 V 0.05946 0.62240 0.25003 1.00000
  V4 V 0.37760 0.94054 0.74997 1.00000
  O1 O 0.89690 0.80489 0.21990 1.00000
  O2 O 0.85038 0.76980 0.78446 1.00000
  O3 O 0.23020 0.14962 0.21554 1.00000
  O4 O 0.19511 0.10310 0.78010 1.00000
  O5 O 0.49049 0.99924 0.52746 1.00000
  O6 O 0.03257 0.47151 0.03957 1.00000
  O7 O 0.52849 0.96743 0.96043 1.00000
  O8 O 0.00076 0.50951 0.47254 1.00000
  O9 O 0.67470 0.19926 0.23102 1.00000
  O10 O 0.31595 0.72893 0.25417 1.00000
  O11 O 0.80074 0.32530 0.76898 1.00000
  O12 O 0.27107 0.68405 0.74583 1.00000
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