Sr4TbTa3NbO15

Alexandria ALEX

Alex-ID: agm010552003 · 空间群: P3m1 (#156)

Alexandria Database API

基础信息

化学式

Sr4TbTa3NbO15

Alex-ID

agm010552003

元素数

位点数

空间群

P3m1 (#156)

晶系

trigonal

体积

323.22

Å³

晶胞参数 a

5.6980

晶胞参数 b

5.6980

晶胞参数 c

11.4954

α 角

90.00

β 角

90.00

γ 角

120.00

组成

元素组成（原子分数）

组成信息

化学式

Sr4TbTa3NbO15

4.00 · 16.7%

1.00 · 4.2%

3.00 · 12.5%

1.00 · 4.2%

15.00 · 62.5%

能量与稳定性

凸包上方能量

0.0922

eV/atom

形成能

-3.4012

eV/atom

校正后总能量

-213.0202

原始总能量

-202.4858

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

3.4518

总磁矩

0.0000

μB

其他信息

原型 ID

ABC3D4E15_2_spg156

分解产物

SrNb2O4 Sr2TbTaO6 Sr2Nb2O7 Tb3TaO7 Sr2Ta2O7

计算时间

2024-05-04 23:22:27.365698

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: agm010552003).

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 agm010552003
data_agm010552003
_cell_length_a     5.69797
_cell_length_b     5.69797
_cell_length_c     11.49543
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       323.21852
_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 0.00000 0.00000 0.77268 1.00000
  Sr2 Sr 0.33333 0.66667 0.21510 1.00000
  Sr3 Sr 0.00000 0.00000 0.43188 1.00000
  Sr4 Sr 0.66667 0.33333 0.99447 1.00000
  Tb1 Tb 0.33333 0.66667 0.53474 1.00000
  Ta1 Ta 0.00000 0.00000 0.10461 1.00000
  Ta2 Ta 0.66667 0.33333 0.31621 1.00000
  Ta3 Ta 0.66667 0.33333 0.68159 1.00000
  Nb1 Nb 0.33333 0.66667 0.89654 1.00000
  O1 O 0.32812 0.16406 0.60326 1.00000
  O2 O 0.83594 0.16406 0.60326 1.00000
  O3 O 0.83594 0.67188 0.60326 1.00000
  O4 O 0.00973 0.50486 0.39962 1.00000
  O5 O 0.49514 0.50486 0.39962 1.00000
  O6 O 0.49514 0.99027 0.39962 1.00000
  O7 O 0.33681 0.16840 0.20415 1.00000
  O8 O 0.83160 0.16840 0.20415 1.00000
  O9 O 0.83160 0.66319 0.20415 1.00000
  O10 O 0.99189 0.49595 0.80438 1.00000
  O11 O 0.50405 0.49595 0.80438 1.00000
  O12 O 0.50405 0.00811 0.80438 1.00000
  O13 O 0.16627 0.83373 0.00597 1.00000
  O14 O 0.16627 0.33254 0.00597 1.00000
  O15 O 0.66746 0.83373 0.00597 1.00000

获取直接链接