Ca2EuRuO6

Alexandria ALEX

Alex-ID: agm002298685 · 空间群: Fm-3m (#225)

Alexandria Database API

基础信息

化学式

Ca2EuRuO6

Alex-ID

agm002298685

元素数

位点数

空间群

Fm-3m (#225)

晶系

cubic

体积

143.21

Å³

晶胞参数 a

5.8726

晶胞参数 b

5.8726

晶胞参数 c

5.8726

α 角

60.00

β 角

60.00

γ 角

60.00

组成

元素组成（原子分数）

组成信息

化学式

Ca2EuRuO6

1.00 · 10.0%

2.00 · 20.0%

6.00 · 60.0%

能量与稳定性

凸包上方能量

0.2271

eV/atom

形成能

-2.4398

eV/atom

校正后总能量

-77.7019

原始总能量

-73.4881

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

9.8104

总磁矩

4.4563

μB

其他信息

原型 ID

ABC2D6_1_spg225

分解产物

CaEu2RuO6 Ca3RuO6

计算时间

2018-10-15 15:08:49

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: agm002298685).

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 agm002298685
data_agm002298685
_cell_length_a     5.87259
_cell_length_b     5.87259
_cell_length_c     5.87259
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       143.21037
_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
  Eu1 Eu 0.50000 0.50000 0.50000 1.00000
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
  Ca1 Ca 0.25000 0.25000 0.25000 1.00000
  Ca2 Ca 0.75000 0.75000 0.75000 1.00000
  O1 O 0.23302 0.76698 0.76698 1.00000
  O2 O 0.76698 0.23302 0.76698 1.00000
  O3 O 0.23302 0.76698 0.23302 1.00000
  O4 O 0.76698 0.76698 0.23302 1.00000
  O5 O 0.76698 0.23302 0.23302 1.00000
  O6 O 0.23302 0.23302 0.76698 1.00000

获取直接链接