Sr2Y2Ta3FeO14

Alexandria ALEX

Alex-ID: agm010741972 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

Sr2Y2Ta3FeO14

Alex-ID

agm010741972

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

292.91

Å³

晶胞参数 a

7.4441

晶胞参数 b

7.4441

晶胞参数 c

7.3491

α 角

60.89

β 角

60.89

γ 角

60.51

组成

元素组成（原子分数）

组成信息

化学式

Sr2Y2Ta3FeO14

2.00 · 9.1%

3.00 · 13.6%

1.00 · 4.5%

14.00 · 63.6%

能量与稳定性

凸包上方能量

0.0286

eV/atom

形成能

-3.4111

eV/atom

校正后总能量

-204.7840

原始总能量

-192.2190

电子结构

间接带隙

2.7255

直接带隙

2.8999

费米能级态密度

0.0000

总磁矩

4.9954

μB

其他信息

原型 ID

AB2C2D3E14_0_spg12

分解产物

Sr2TaFeO6 YTaO4

计算时间

2024-05-15 01:20:12.204337

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: agm010741972).

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 agm010741972
data_agm010741972
_cell_length_a     7.44413
_cell_length_b     7.44413
_cell_length_c     7.34907
_cell_angle_alpha  60.88619
_cell_angle_beta   60.88619
_cell_angle_gamma  60.51064
_cell_volume       292.90503
_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 0.50000 0.50000 0.50000 1.00000
  Sr2 Sr 0.50000 0.50000 0.00000 1.00000
  Y1 Y 0.00000 0.50000 0.50000 1.00000
  Y2 Y 0.50000 0.00000 0.50000 1.00000
  Ta1 Ta 0.00000 0.00000 0.50000 1.00000
  Ta2 Ta 0.50000 0.00000 0.00000 1.00000
  Ta3 Ta 0.00000 0.50000 0.00000 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  O1 O 0.68280 0.68280 0.06826 1.00000
  O2 O 0.07378 0.07378 0.67282 1.00000
  O3 O 0.06778 0.68096 0.67826 1.00000
  O4 O 0.67071 0.06604 0.08435 1.00000
  O5 O 0.06604 0.67071 0.08435 1.00000
  O6 O 0.68096 0.06778 0.67826 1.00000
  O7 O 0.31720 0.31720 0.93174 1.00000
  O8 O 0.92622 0.92622 0.32718 1.00000
  O9 O 0.93222 0.31904 0.32174 1.00000
  O10 O 0.32929 0.93396 0.91565 1.00000
  O11 O 0.93396 0.32929 0.91565 1.00000
  O12 O 0.31904 0.93222 0.32174 1.00000
  O13 O 0.64452 0.64452 0.60403 1.00000
  O14 O 0.35548 0.35548 0.39597 1.00000

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