Sr2YTaCu2O7

Alexandria ALEX

Alex-ID: agm005269822 · 空间群: Cm (#8)

Alexandria Database API

基础信息

化学式

Sr2YTaCu2O7

Alex-ID

agm005269822

元素数

位点数

空间群

Cm (#8)

晶系

monoclinic

体积

378.24

Å³

晶胞参数 a

12.5556

晶胞参数 b

12.5556

晶胞参数 c

5.5697

α 角

77.73

β 角

77.73

γ 角

143.81

组成

元素组成（原子分数）

组成信息

化学式

Sr2YTaCu2O7

4.00 · 15.4%

2.00 · 7.7%

4.00 · 15.4%

14.00 · 53.8%

能量与稳定性

凸包上方能量

0.2897

eV/atom

形成能

-2.6165

eV/atom

校正后总能量

-197.4736

原始总能量

-187.6415

电子结构

间接带隙

0.0000

直接带隙

0.0035

费米能级态密度

2.0497

总磁矩

0.0001

μB

其他信息

原型 ID

ABC2D2E7_25_spg8

分解产物

Sr2YTaO6 Cu CuO

计算时间

2023-05-10 21:17:19.448291

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: agm005269822).

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 agm005269822
data_agm005269822
_cell_length_a     12.55557
_cell_length_b     12.55557
_cell_length_c     5.56972
_cell_angle_alpha  77.73398
_cell_angle_beta   77.73398
_cell_angle_gamma  143.80686
_cell_volume       378.24272
_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 0.18071 0.40033 0.94377 1.00000
  Sr2 Sr 0.84619 0.62411 0.01640 1.00000
  Sr3 Sr 0.62411 0.84619 0.01640 1.00000
  Sr4 Sr 0.40033 0.18071 0.94377 1.00000
  Y1 Y 0.46991 0.96991 0.04773 1.00000
  Y2 Y 0.96991 0.46991 0.04773 1.00000
  Ta1 Ta 0.84542 0.84542 0.43401 1.00000
  Ta2 Ta 0.17484 0.17484 0.51866 1.00000
  Cu1 Cu 0.04522 0.42333 0.52911 1.00000
  Cu2 Cu 0.42333 0.04522 0.52911 1.00000
  Cu3 Cu 0.93107 0.55096 0.52217 1.00000
  Cu4 Cu 0.55096 0.93107 0.52217 1.00000
  O1 O 0.20240 0.20240 0.13263 1.00000
  O2 O 0.92392 0.92392 0.00922 1.00000
  O3 O 0.27029 0.64824 0.02677 1.00000
  O4 O 0.70463 0.33852 0.46058 1.00000
  O5 O 0.33852 0.70463 0.46058 1.00000
  O6 O 0.64824 0.27029 0.02677 1.00000
  O7 O 0.83770 0.20242 0.02554 1.00000
  O8 O 0.14246 0.76009 0.59764 1.00000
  O9 O 0.76009 0.14246 0.59764 1.00000
  O10 O 0.20242 0.83770 0.02554 1.00000
  O11 O 0.62553 0.76156 0.62227 1.00000
  O12 O 0.37807 0.23731 0.45485 1.00000
  O13 O 0.23731 0.37807 0.45485 1.00000
  O14 O 0.76156 0.62553 0.62227 1.00000

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