Sr4Nd2Ta2Ti3O18

Alexandria ALEX

Alex-ID: agm010169732 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式

Sr4Nd2Ta2Ti3O18

Alex-ID

agm010169732

元素数

位点数

空间群

R-3m (#166)

晶系

trigonal

体积

372.89

Å³

晶胞参数 a

14.0462

晶胞参数 b

14.0462

晶胞参数 c

14.0462

α 角

23.05

β 角

23.05

γ 角

23.05

组成

元素组成（原子分数）

组成信息

化学式

Sr4Nd2Ta2Ti3O18

4.00 · 13.8%

2.00 · 6.9%

3.00 · 10.3%

18.00 · 62.1%

能量与稳定性

凸包上方能量

0.0630

eV/atom

形成能

-3.5372

eV/atom

校正后总能量

-255.5200

原始总能量

-242.8788

电子结构

间接带隙

2.1843

直接带隙

2.1843

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

SrTiO3 Nd2TiO5 Sr2Ta2O7

计算时间

2024-12-08 11:38:29.041722

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: agm010169732).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm010169732
data_agm010169732
_cell_length_a     14.04619
_cell_length_b     14.04619
_cell_length_c     14.04619
_cell_angle_alpha  23.05044
_cell_angle_beta   23.05044
_cell_angle_gamma  23.05044
_cell_volume       372.88705
_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
  Sr1 Sr 0.13874 0.13874 0.13874 1.00000
  Sr2 Sr 0.31435 0.31435 0.31435 1.00000
  Sr3 Sr 0.68565 0.68565 0.68565 1.00000
  Sr4 Sr 0.86126 0.86126 0.86126 1.00000
  Nd1 Nd 0.41079 0.41079 0.41079 1.00000
  Nd2 Nd 0.58921 0.58921 0.58921 1.00000
  Ta1 Ta 0.05248 0.05248 0.05248 1.00000
  Ta2 Ta 0.94752 0.94752 0.94752 1.00000
  Ti1 Ti 0.22138 0.22138 0.22138 1.00000
  Ti2 Ti 0.50000 0.50000 0.50000 1.00000
  Ti3 Ti 0.77862 0.77862 0.77862 1.00000
  O1 O 0.08102 0.08102 0.58288 1.00000
  O2 O 0.08102 0.58288 0.08102 1.00000
  O3 O 0.58288 0.08102 0.08102 1.00000
  O4 O 0.20516 0.68327 0.20516 1.00000
  O5 O 0.20516 0.20516 0.68327 1.00000
  O6 O 0.68327 0.20516 0.20516 1.00000
  O7 O 0.14085 0.63791 0.63791 1.00000
  O8 O 0.63791 0.14085 0.63791 1.00000
  O9 O 0.63791 0.63791 0.14085 1.00000
  O10 O 0.36209 0.85915 0.36209 1.00000
  O11 O 0.36209 0.36209 0.85915 1.00000
  O12 O 0.85915 0.36209 0.36209 1.00000
  O13 O 0.31673 0.79484 0.79484 1.00000
  O14 O 0.79484 0.31673 0.79484 1.00000
  O15 O 0.79484 0.79484 0.31673 1.00000
  O16 O 0.41712 0.91898 0.91898 1.00000
  O17 O 0.91898 0.91898 0.41712 1.00000
  O18 O 0.91898 0.41712 0.91898 1.00000

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