SrRuO3

Alexandria ALEX

Alex-ID: agm003129152 · 空间群: Pnma (#62)

Alexandria Database API

基础信息

化学式

SrRuO3

Alex-ID

agm003129152

元素数

位点数

空间群

Pnma (#62)

晶系

orthorhombic

体积

251.80

Å³

晶胞参数 a

5.6306

晶胞参数 b

7.9284

晶胞参数 c

5.6404

α 角

90.00

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

SrRuO3

4.00 · 20.0%

12.00 · 60.0%

4.00 · 20.0%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-2.1887

eV/atom

校正后总能量

-147.1345

原始总能量

-138.7070

电子结构

间接带隙

0.0000

直接带隙

0.0062

费米能级态密度

8.6065

总磁矩

7.9996

μB

其他信息

原型 ID

ABC3_7_spg63

分解产物

SrRuO3

计算时间

2015-10-10 05:58:51

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: agm003129152).

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 agm003129152
data_agm003129152
_cell_length_a     5.63063
_cell_length_b     7.92842
_cell_length_c     5.64036
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       251.79700
_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
  Ru1 Ru 0.00000 0.00000 0.50000 1.00000
  Ru2 Ru 0.50000 0.50000 0.00000 1.00000
  Ru3 Ru 0.50000 0.00000 0.00000 1.00000
  Ru4 Ru 0.00000 0.50000 0.50000 1.00000
  O1 O 0.21573 0.96732 0.78443 1.00000
  O2 O 0.28427 0.46732 0.28443 1.00000
  O3 O 0.28427 0.03268 0.28443 1.00000
  O4 O 0.78427 0.46732 0.21557 1.00000
  O5 O 0.78427 0.03268 0.21557 1.00000
  O6 O 0.71573 0.53268 0.71557 1.00000
  O7 O 0.71573 0.96732 0.71557 1.00000
  O8 O 0.21573 0.53268 0.78443 1.00000
  O9 O 0.49298 0.25000 0.93738 1.00000
  O10 O 0.00702 0.75000 0.43738 1.00000
  O11 O 0.50702 0.75000 0.06262 1.00000
  O12 O 0.99298 0.25000 0.56262 1.00000
  Sr1 Sr 0.53002 0.25000 0.49509 1.00000
  Sr2 Sr 0.96998 0.75000 0.99509 1.00000
  Sr3 Sr 0.46998 0.75000 0.50491 1.00000
  Sr4 Sr 0.03002 0.25000 0.00491 1.00000

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