导航

HEAS Data Platform · 材料科学计算数据库

KYNbAlO6

Alexandria ALEX

Alex-ID: agm011105347 · 空间群: C2/m (#12)

基础信息

化学式
KYNbAlO6
Alex-ID
agm011105347
元素数
5
位点数
20
空间群
C2/m (#12)
晶系
monoclinic
体积
235.76
ų
晶胞参数 a
5.5062
Å
晶胞参数 b
5.5062
Å
晶胞参数 c
7.7771
Å
α 角
89.98
°
β 角
89.98
°
γ 角
90.93
°

组成

元素组成(原子分数)
组成信息
化学式
KYNbAlO6
K
2.00 · 10.0%
Y
2.00 · 10.0%
Nb
2.00 · 10.0%
Al
2.00 · 10.0%
O
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.0789
eV/atom
形成能
-3.2285
eV/atom
校正后总能量
-166.8304
eV
原始总能量
-158.4029
eV

电子结构

间接带隙
3.0829
eV
直接带隙
3.0829
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABCDE6_11_spg129

分解产物

KNbO3 Y3Al5O12 K3YNb2O8 YNbO4

计算时间

2024-05-31 19:32:33.779069

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: agm011105347).

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 agm011105347
data_agm011105347
_cell_length_a     5.50623
_cell_length_b     5.50623
_cell_length_c     7.77711
_cell_angle_alpha  89.98000
_cell_angle_beta   89.98000
_cell_angle_gamma  90.93374
_cell_volume       235.75985
_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 0.74805 0.25195 0.00000 1.00000
  K2 K 0.25195 0.74805 0.00000 1.00000
  Y1 Y 0.73886 0.26114 0.50000 1.00000
  Y2 Y 0.26114 0.73886 0.50000 1.00000
  Nb1 Nb 0.25278 0.25278 0.23931 1.00000
  Nb2 Nb 0.74722 0.74722 0.76069 1.00000
  Al1 Al 0.25057 0.25057 0.74140 1.00000
  Al2 Al 0.74943 0.74943 0.25860 1.00000
  O1 O 0.00707 0.49869 0.71689 1.00000
  O2 O 0.49869 0.00707 0.71689 1.00000
  O3 O 0.99293 0.50131 0.28311 1.00000
  O4 O 0.50131 0.99293 0.28311 1.00000
  O5 O 0.22396 0.22396 0.99239 1.00000
  O6 O 0.77604 0.77604 0.00761 1.00000
  O7 O 0.00685 0.00685 0.68769 1.00000
  O8 O 0.99315 0.99315 0.31231 1.00000
  O9 O 0.31220 0.31220 0.50398 1.00000
  O10 O 0.68780 0.68780 0.49602 1.00000
  O11 O 0.49596 0.49596 0.77267 1.00000
  O12 O 0.50404 0.50404 0.22733 1.00000
获取直接链接