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KNdTi4O12

Alexandria ALEX

Alex-ID: agm005236356 · 空间群: P4/mmm (#123)

基础信息

化学式
KNdTi4O12
Alex-ID
agm005236356
元素数
4
位点数
18
空间群
P4/mmm (#123)
晶系
tetragonal
体积
236.53
ų
晶胞参数 a
5.4843
Å
晶胞参数 b
5.4843
Å
晶胞参数 c
7.8641
Å
α 角
90.00
°
β 角
90.00
°
γ 角
89.99
°

组成

元素组成(原子分数)
组成信息
化学式
KNdTi4O12
K
1.00 · 5.6%
Nd
1.00 · 5.6%
Ti
4.00 · 22.2%
O
12.00 · 66.7%

能量与稳定性

凸包上方能量
0.2458
eV/atom
形成能
-2.9140
eV/atom
校正后总能量
-149.4054
eV
原始总能量
-140.9779
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0332
eV
费米能级态密度
7.0125
总磁矩
4.0119
μB

其他信息

原型 ID

ABC4D12_91_spg123

分解产物

K2Ti6O13 Nd2Ti2O7 Nd2Ti4O11 KO12

计算时间

2023-05-07 16:33:45.159668

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: agm005236356).

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 agm005236356
data_agm005236356
_cell_length_a     5.48429
_cell_length_b     5.48429
_cell_length_c     7.86410
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  89.98628
_cell_volume       236.53201
_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 0.99911 0.99911 0.00000 1.00000
  Nd1 Nd 0.50233 0.50233 0.50000 1.00000
  Ti1 Ti 0.00059 0.49949 0.75987 1.00000
  Ti2 Ti 0.00059 0.49949 0.24013 1.00000
  Ti3 Ti 0.49949 0.00059 0.24013 1.00000
  Ti4 Ti 0.49949 0.00059 0.75987 1.00000
  O1 O 0.74161 0.25767 0.73137 1.00000
  O2 O 0.25767 0.74161 0.73137 1.00000
  O3 O 0.25767 0.74161 0.26863 1.00000
  O4 O 0.74161 0.25767 0.26863 1.00000
  O5 O 0.25770 0.25770 0.72918 1.00000
  O6 O 0.74196 0.74196 0.73354 1.00000
  O7 O 0.74196 0.74196 0.26646 1.00000
  O8 O 0.25770 0.25770 0.27082 1.00000
  O9 O 0.00125 0.49838 0.00000 1.00000
  O10 O 0.99434 0.50184 0.50000 1.00000
  O11 O 0.49838 0.00125 0.00000 1.00000
  O12 O 0.50184 0.99434 0.50000 1.00000
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