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Sr2SmYCu2RuO10

Alexandria ALEX

Alex-ID: agm010436091 · 空间群: I4mm (#107)

基础信息

化学式
Sr2SmYCu2RuO10
Alex-ID
agm010436091
元素数
6
位点数
17
空间群
I4mm (#107)
晶系
tetragonal
体积
218.12
ų
晶胞参数 a
14.7699
Å
晶胞参数 b
14.7699
Å
晶胞参数 c
14.7699
Å
α 角
164.92
°
β 角
164.92
°
γ 角
21.39
°

组成

元素组成(原子分数)
组成信息
化学式
Sr2SmYCu2RuO10
Sr
2.00 · 11.8%
Sm
1.00 · 5.9%
Y
1.00 · 5.9%
Cu
2.00 · 11.8%
Ru
1.00 · 5.9%
O
10.00 · 58.8%

能量与稳定性

凸包上方能量
0.0687
eV/atom
形成能
-2.4397
eV/atom
校正后总能量
-123.2189
eV
原始总能量
-116.1960
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0060
eV
费米能级态密度
8.9062
总磁矩
1.7998
μB

其他信息

原型 ID

ABCD2E2F10_5_spg107

分解产物

Sr2YRuO6 Sm(CuO2)2

计算时间

2024-05-28 00:03:28.630097

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: agm010436091).

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 agm010436091
data_agm010436091
_cell_length_a     14.76986
_cell_length_b     14.76986
_cell_length_c     14.76986
_cell_angle_alpha  164.91772
_cell_angle_beta   164.91772
_cell_angle_gamma  21.39207
_cell_volume       218.12059
_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 0.59071 0.59071 0.00000 1.00000
  Sr2 Sr 0.42413 0.42413 0.00000 1.00000
  Sm1 Sm 0.71702 0.71702 0.00000 1.00000
  Y1 Y 0.29908 0.29908 0.00000 1.00000
  Cu1 Cu 0.15208 0.15208 0.00000 1.00000
  Cu2 Cu 0.86248 0.86248 0.00000 1.00000
  Ru1 Ru 0.00732 0.00732 0.00000 1.00000
  O1 O 0.07433 0.07433 0.00000 1.00000
  O2 O 0.94033 0.94033 0.00000 1.00000
  O3 O 0.15459 0.65459 0.50000 1.00000
  O4 O 0.65459 0.15459 0.50000 1.00000
  O5 O 0.86010 0.36010 0.50000 1.00000
  O6 O 0.36010 0.86010 0.50000 1.00000
  O7 O 0.25936 0.75936 0.50000 1.00000
  O8 O 0.75936 0.25936 0.50000 1.00000
  O9 O 0.00730 0.50730 0.50000 1.00000
  O10 O 0.50730 0.00730 0.50000 1.00000
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