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K3BaTa2Ti2O12

Alexandria ALEX

Alex-ID: agm010786375 · 空间群: C2 (#5)

基础信息

化学式
K3BaTa2Ti2O12
Alex-ID
agm010786375
元素数
5
位点数
20
空间群
C2 (#5)
晶系
monoclinic
体积
263.06
ų
晶胞参数 a
5.7279
Å
晶胞参数 b
5.7279
Å
晶胞参数 c
8.0203
Å
α 角
89.97
°
β 角
89.97
°
γ 角
91.37
°

组成

元素组成(原子分数)
组成信息
化学式
K3BaTa2Ti2O12
K
3.00 · 15.0%
Ba
1.00 · 5.0%
Ta
2.00 · 10.0%
Ti
2.00 · 10.0%
O
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.0495
eV/atom
形成能
-3.0746
eV/atom
校正后总能量
-165.7149
eV
原始总能量
-157.2875
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0012
eV
费米能级态密度
10.7605
总磁矩
-0.0087
μB

其他信息

原型 ID

AB2C2D3E12_32_spg1

分解产物

BaTi2O5 KO4 K2Ti2O5 K2BaTa2O7 KTaO3

计算时间

2024-05-14 22:41:03.420387

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: agm010786375).

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 agm010786375
data_agm010786375
_cell_length_a     5.72793
_cell_length_b     5.72793
_cell_length_c     8.02030
_cell_angle_alpha  89.97263
_cell_angle_beta   89.97263
_cell_angle_gamma  91.36776
_cell_volume       263.06405
_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 0.50496 0.49504 0.50000 1.00000
  K2 K 0.00439 0.99561 0.50000 1.00000
  K3 K 0.50396 0.49604 0.00000 1.00000
  Ba1 Ba 0.00370 0.99630 0.00000 1.00000
  Ta1 Ta 0.00956 0.49006 0.74626 1.00000
  Ta2 Ta 0.50994 0.99044 0.25374 1.00000
  Ti1 Ti 0.01571 0.48537 0.25477 1.00000
  Ti2 Ti 0.51463 0.98429 0.74523 1.00000
  O1 O 0.24266 0.75552 0.24886 1.00000
  O2 O 0.74225 0.75999 0.75080 1.00000
  O3 O 0.74658 0.25114 0.75148 1.00000
  O4 O 0.24001 0.25775 0.24920 1.00000
  O5 O 0.74886 0.25342 0.24852 1.00000
  O6 O 0.23998 0.25722 0.75075 1.00000
  O7 O 0.24448 0.75734 0.75114 1.00000
  O8 O 0.74278 0.76002 0.24925 1.00000
  O9 O 0.99598 0.50401 0.49803 1.00000
  O10 O 0.49599 0.00402 0.50197 1.00000
  O11 O 0.99552 0.50425 0.99946 1.00000
  O12 O 0.49575 0.00448 0.00054 1.00000
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