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KRbTa2O6

Alexandria ALEX

Alex-ID: agm017919263 · 空间群: Pm (#6)

基础信息

化学式
KRbTa2O6
Alex-ID
agm017919263
元素数
4
位点数
10
空间群
Pm (#6)
晶系
monoclinic
体积
134.04
ų
晶胞参数 a
4.0390
Å
晶胞参数 b
4.0740
Å
晶胞参数 c
8.1460
Å
α 角
89.91
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
KRbTa2O6
K
1.00 · 10.0%
Rb
1.00 · 10.0%
Ta
2.00 · 20.0%
O
6.00 · 60.0%

能量与稳定性

凸包上方能量
0.0274
eV/atom
形成能
-3.0346
eV/atom
校正后总能量
-85.8699
eV
原始总能量
-81.6562
eV

电子结构

间接带隙
2.2624
eV
直接带隙
2.5418
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D6_2237_spg6

分解产物

RbTaO3 KTaO3

计算时间

2024-11-08 12:50:14.172103

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: agm017919263).

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 agm017919263
data_agm017919263
_cell_length_a     4.03904
_cell_length_b     4.07405
_cell_length_c     8.14599
_cell_angle_alpha  89.90741
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       134.04382
_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 0.00000 0.48226 0.74114 1.00000
  Rb1 Rb 0.00000 0.48039 0.24005 1.00000
  Ta1 Ta 0.50000 0.99136 0.99332 1.00000
  Ta2 Ta 0.50000 0.99086 0.49763 1.00000
  O1 O 0.00000 0.97007 0.48918 1.00000
  O2 O 0.00000 0.97034 0.98105 1.00000
  O3 O 0.50000 0.97286 0.23274 1.00000
  O4 O 0.50000 0.97022 0.73433 1.00000
  O5 O 0.50000 0.46692 0.49028 1.00000
  O6 O 0.50000 0.46714 0.98149 1.00000
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