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Sr2YCuO5

Alexandria ALEX

Alex-ID: agm005150144 · 空间群: Cmc2_1 (#36)

基础信息

化学式
Sr2YCuO5
Alex-ID
agm005150144
元素数
4
位点数
18
空间群
Cmc2_1 (#36)
晶系
orthorhombic
体积
262.63
ų
晶胞参数 a
3.4880
Å
晶胞参数 b
6.8604
Å
晶胞参数 c
11.3481
Å
α 角
90.00
°
β 角
90.00
°
γ 角
104.73
°

组成

元素组成(原子分数)
组成信息
化学式
Sr2YCuO5
Sr
4.00 · 22.2%
Y
2.00 · 11.1%
Cu
2.00 · 11.1%
O
10.00 · 55.6%

能量与稳定性

凸包上方能量
0.1350
eV/atom
形成能
-2.6518
eV/atom
校正后总能量
-125.3189
eV
原始总能量
-118.2960
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0092
eV
费米能级态密度
5.2793
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D5_217_spg36

分解产物

Sr4Cu2O7 Y2O3

计算时间

2023-01-17 12:16:49.773559

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: agm005150144).

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 agm005150144
data_agm005150144
_cell_length_a     3.48798
_cell_length_b     6.86038
_cell_length_c     11.34809
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  104.72689
_cell_volume       262.62660
_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 0.85255 0.70511 0.81115 1.00000
  Sr2 Sr 0.09181 0.18362 0.68578 1.00000
  Sr3 Sr 0.14745 0.29489 0.31115 1.00000
  Sr4 Sr 0.90819 0.81638 0.18578 1.00000
  Y1 Y 0.79471 0.58942 0.52665 1.00000
  Y2 Y 0.20529 0.41058 0.02665 1.00000
  Cu1 Cu 0.51927 0.03853 0.94422 1.00000
  Cu2 Cu 0.48073 0.96147 0.44422 1.00000
  O1 O 0.37527 0.75054 0.98611 1.00000
  O2 O 0.66427 0.32854 0.89735 1.00000
  O3 O 0.48396 0.96792 0.77879 1.00000
  O4 O 0.27503 0.55005 0.65674 1.00000
  O5 O 0.95942 0.91884 0.53716 1.00000
  O6 O 0.62473 0.24946 0.48611 1.00000
  O7 O 0.33573 0.67146 0.39735 1.00000
  O8 O 0.51604 0.03208 0.27879 1.00000
  O9 O 0.72497 0.44995 0.15674 1.00000
  O10 O 0.04058 0.08116 0.03716 1.00000
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