Sr4Y2Mg(RuO6)2

Alexandria ALEX

Alex-ID: agm005283170 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

Sr4Y2Mg(RuO6)2

Alex-ID

agm005283170

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

304.17

Å³

晶胞参数 a

5.9254

晶胞参数 b

6.3018

晶胞参数 c

8.1846

α 角

92.02

β 角

88.37

γ 角

95.01

组成

元素组成（原子分数）

组成信息

化学式

Sr4Y2Mg(RuO6)2

4.00 · 19.0%

2.00 · 9.5%

1.00 · 4.8%

2.00 · 9.5%

12.00 · 57.1%

能量与稳定性

凸包上方能量

0.1868

eV/atom

形成能

-2.7037

eV/atom

校正后总能量

-156.1062

原始总能量

-147.6787

电子结构

间接带隙

0.0000

直接带隙

0.0438

费米能级态密度

8.2364

总磁矩

4.0006

μB

其他信息

原型 ID

AB2C2D4E12_55_spg1

分解产物

Sr2RuO4 MgO Y2O3

计算时间

2023-05-08 20:15:41.451737

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: agm005283170).

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 agm005283170
data_agm005283170
_cell_length_a     5.92545
_cell_length_b     6.30181
_cell_length_c     8.18464
_cell_angle_alpha  92.01606
_cell_angle_beta   88.36888
_cell_angle_gamma  95.00989
_cell_volume       304.16786
_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 0.40281 0.45457 0.74631 1.00000
  Sr2 Sr 0.13763 0.90541 0.77227 1.00000
  Sr3 Sr 0.03892 0.04548 0.28204 1.00000
  Sr4 Sr 0.48300 0.49745 0.23229 1.00000
  Y1 Y 0.95929 0.55647 0.47781 1.00000
  Y2 Y 0.57102 0.97176 0.01782 1.00000
  Mg1 Mg 0.82851 0.24519 0.75226 1.00000
  Ru1 Ru 0.98736 0.50918 0.00243 1.00000
  Ru2 Ru 0.50242 0.01087 0.49910 1.00000
  O1 O 0.46020 0.07490 0.26213 1.00000
  O2 O 0.04010 0.43389 0.23215 1.00000
  O3 O 0.57312 0.99219 0.74483 1.00000
  O4 O 0.96002 0.54923 0.75165 1.00000
  O5 O 0.22168 0.18159 0.55165 1.00000
  O6 O 0.67334 0.33337 0.97623 1.00000
  O7 O 0.75446 0.81730 0.44244 1.00000
  O8 O 0.30276 0.69712 0.99735 1.00000
  O9 O 0.84093 0.77871 0.06146 1.00000
  O10 O 0.29336 0.73818 0.49620 1.00000
  O11 O 0.10205 0.23184 0.91965 1.00000
  O12 O 0.70035 0.28784 0.52413 1.00000

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