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K3YTi2Nb2O12

Alexandria ALEX

Alex-ID: agm010784367 · 空间群: C2 (#5)

基础信息

化学式
K3YTi2Nb2O12
Alex-ID
agm010784367
元素数
5
位点数
20
空间群
C2 (#5)
晶系
monoclinic
体积
281.88
ų
晶胞参数 a
6.1364
Å
晶胞参数 b
6.1364
Å
晶胞参数 c
7.6921
Å
α 角
89.94
°
β 角
89.94
°
γ 角
103.31
°

组成

元素组成(原子分数)
组成信息
化学式
K3YTi2Nb2O12
K
3.00 · 15.0%
Y
1.00 · 5.0%
Ti
2.00 · 10.0%
Nb
2.00 · 10.0%
O
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.0275
eV/atom
形成能
-3.1398
eV/atom
校正后总能量
-167.9943
eV
原始总能量
-159.5668
eV

电子结构

间接带隙
2.0176
eV
直接带隙
2.0347
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C2D3E12_49_spg5

分解产物

KYTi2O6 KNbO3

计算时间

2024-08-24 23:50:02.453662

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: agm010784367).

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 agm010784367
data_agm010784367
_cell_length_a     6.13645
_cell_length_b     6.13645
_cell_length_c     7.69215
_cell_angle_alpha  89.93898
_cell_angle_beta   89.93898
_cell_angle_gamma  103.30788
_cell_volume       281.87710
_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 0.04321 0.95679 0.50000 1.00000
  K2 K 0.50737 0.49263 0.50000 1.00000
  K3 K 0.51404 0.48596 0.00000 1.00000
  Y1 Y 0.07983 0.92017 0.00000 1.00000
  Ti1 Ti 0.54569 0.97949 0.24247 1.00000
  Ti2 Ti 0.02051 0.45431 0.75753 1.00000
  Nb1 Nb 0.01516 0.45429 0.24892 1.00000
  Nb2 Nb 0.54571 0.98484 0.75108 1.00000
  O1 O 0.16738 0.23375 0.21196 1.00000
  O2 O 0.16248 0.23869 0.79195 1.00000
  O3 O 0.76131 0.83752 0.20805 1.00000
  O4 O 0.76625 0.83262 0.78804 1.00000
  O5 O 0.50958 0.97013 0.49752 1.00000
  O6 O 0.96268 0.53483 0.99851 1.00000
  O7 O 0.46517 0.03732 0.00149 1.00000
  O8 O 0.02987 0.49042 0.50248 1.00000
  O9 O 0.24502 0.75551 0.23007 1.00000
  O10 O 0.70398 0.28964 0.26035 1.00000
  O11 O 0.24449 0.75498 0.76993 1.00000
  O12 O 0.71036 0.29602 0.73965 1.00000
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