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Ba4Pr2Ta2Ti3O18

Alexandria ALEX

Alex-ID: agm010154598 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式
Ba4Pr2Ta2Ti3O18
Alex-ID
agm010154598
元素数
5
位点数
29
空间群
R-3m (#166)
晶系
trigonal
体积
396.28
ų
晶胞参数 a
14.4373
Å
晶胞参数 b
14.4373
Å
晶胞参数 c
14.4373
Å
α 角
22.79
°
β 角
22.79
°
γ 角
22.79
°

组成

元素组成（原子分数）
组成信息
化学式
Ba4Pr2Ta2Ti3O18
Ba
4.00 · 13.8%
Pr
2.00 · 6.9%
Ta
2.00 · 6.9%
Ti
3.00 · 10.3%
O
18.00 · 62.1%

能量与稳定性

凸包上方能量
0.0468
eV/atom
形成能
-3.5061
eV/atom
校正后总能量
-255.5741
eV
原始总能量
-242.9329
eV

电子结构

间接带隙
2.1569
eV
直接带隙
2.1569
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

A2B2C3D4E18_1_spg166

分解产物

Ba5Ta4O15 BaTiO3 Pr2TiO5 PrTaO4

计算时间

2024-12-08 10:59:58.932354

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: agm010154598).

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 agm010154598
data_agm010154598
_cell_length_a     14.43730
_cell_length_b     14.43730
_cell_length_c     14.43730
_cell_angle_alpha  22.79289
_cell_angle_beta   22.79289
_cell_angle_gamma  22.79289
_cell_volume       396.27589
_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
  Ba1 Ba 0.13974 0.13974 0.13974 1.00000
  Ba2 Ba 0.31246 0.31246 0.31246 1.00000
  Ba3 Ba 0.68754 0.68754 0.68754 1.00000
  Ba4 Ba 0.86026 0.86026 0.86026 1.00000
  Pr1 Pr 0.41228 0.41228 0.41228 1.00000
  Pr2 Pr 0.58772 0.58772 0.58772 1.00000
  Ta1 Ta 0.05473 0.05473 0.05473 1.00000
  Ta2 Ta 0.94527 0.94527 0.94527 1.00000
  Ti1 Ti 0.22135 0.22135 0.22135 1.00000
  Ti2 Ti 0.50000 0.50000 0.50000 1.00000
  Ti3 Ti 0.77865 0.77865 0.77865 1.00000
  O1 O 0.08229 0.08229 0.57797 1.00000
  O2 O 0.08229 0.57797 0.08229 1.00000
  O3 O 0.57797 0.08229 0.08229 1.00000
  O4 O 0.20499 0.69169 0.20499 1.00000
  O5 O 0.20499 0.20499 0.69169 1.00000
  O6 O 0.69169 0.20499 0.20499 1.00000
  O7 O 0.14396 0.63595 0.63595 1.00000
  O8 O 0.63595 0.14396 0.63595 1.00000
  O9 O 0.63595 0.63595 0.14396 1.00000
  O10 O 0.36405 0.85604 0.36405 1.00000
  O11 O 0.36405 0.36405 0.85604 1.00000
  O12 O 0.85604 0.36405 0.36405 1.00000
  O13 O 0.30831 0.79501 0.79501 1.00000
  O14 O 0.79501 0.30831 0.79501 1.00000
  O15 O 0.79501 0.79501 0.30831 1.00000
  O16 O 0.42203 0.91771 0.91771 1.00000
  O17 O 0.91771 0.91771 0.42203 1.00000
  O18 O 0.91771 0.42203 0.91771 1.00000
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