Sr4CoRuO8

Alexandria ALEX

Alex-ID: agm010969804 · 空间群: Cmmm (#65)

Alexandria Database API

基础信息

化学式

Sr4CoRuO8

Alex-ID

agm010969804

元素数

位点数

空间群

Cmmm (#65)

晶系

orthorhombic

体积

195.71

Å³

晶胞参数 a

6.9592

晶胞参数 b

6.9592

晶胞参数 c

5.5181

α 角

90.00

β 角

90.00

γ 角

132.92

组成

元素组成（原子分数）

组成信息

化学式

Sr4CoRuO8

4.00 · 28.6%

1.00 · 7.1%

8.00 · 57.1%

能量与稳定性

凸包上方能量

0.0053

eV/atom

形成能

-2.4678

eV/atom

校正后总能量

-97.3731

原始总能量

-89.8808

电子结构

间接带隙

0.0000

直接带隙

0.0080

费米能级态密度

6.2933

总磁矩

6.4393

μB

其他信息

原型 ID

ABC4D8_6_spg65

分解产物

Sr6Co(RuO6)2 Sr2CoO4

计算时间

2024-04-10 10:39:21.997952

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: agm010969804).

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 agm010969804
data_agm010969804
_cell_length_a     6.95917
_cell_length_b     6.95917
_cell_length_c     5.51810
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  132.91827
_cell_volume       195.70822
_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 0.35372 0.64628 0.50000 1.00000
  Sr2 Sr 0.85586 0.14414 0.00000 1.00000
  Sr3 Sr 0.14414 0.85586 0.00000 1.00000
  Sr4 Sr 0.64628 0.35372 0.50000 1.00000
  Co1 Co 0.00000 0.00000 0.50000 1.00000
  Ru1 Ru 0.50000 0.50000 0.00000 1.00000
  O1 O 0.74863 0.74863 0.24806 1.00000
  O2 O 0.25137 0.25137 0.75194 1.00000
  O3 O 0.74863 0.74863 0.75194 1.00000
  O4 O 0.25137 0.25137 0.24806 1.00000
  O5 O 0.65933 0.34067 0.00000 1.00000
  O6 O 0.16245 0.83755 0.50000 1.00000
  O7 O 0.83755 0.16245 0.50000 1.00000
  O8 O 0.34067 0.65933 0.00000 1.00000

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