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SrCa(RuO3)2

Alexandria ALEX

Alex-ID: agm011663012 · 空间群: Cm (#8)

基础信息

化学式
SrCa(RuO3)2
Alex-ID
agm011663012
元素数
4
位点数
10
空间群
Cm (#8)
晶系
monoclinic
体积
122.33
ų
晶胞参数 a
5.5542
Å
晶胞参数 b
5.5542
Å
晶胞参数 c
5.5651
Å
α 角
60.13
°
β 角
119.87
°
γ 角
90.46
°

组成

元素组成(原子分数)
组成信息
化学式
SrCa(RuO3)2
Sr
1.00 · 10.0%
Ca
1.00 · 10.0%
Ru
2.00 · 20.0%
O
6.00 · 60.0%

能量与稳定性

凸包上方能量
0.0212
eV/atom
形成能
-2.1859
eV/atom
校正后总能量
-73.8511
eV
原始总能量
-69.6373
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0073
eV
费米能级态密度
4.0764
总磁矩
3.9625
μB

其他信息

原型 ID

ABC2D6_289_spg1

分解产物

SrRuO3 CaRuO3

计算时间

2025-03-01 17:42:18

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: agm011663012).

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 agm011663012
data_agm011663012
_cell_length_a     5.55424
_cell_length_b     5.55424
_cell_length_c     5.56508
_cell_angle_alpha  60.12626
_cell_angle_beta   119.87374
_cell_angle_gamma  90.45558
_cell_volume       122.32689
_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 0.25587 0.74413 0.00852 1.00000
  Ca1 Ca 0.73161 0.26839 0.99223 1.00000
  Ru1 Ru 0.49861 0.00124 0.49935 1.00000
  Ru2 Ru 0.99876 0.50139 0.49935 1.00000
  O1 O 0.15034 0.84966 0.40106 1.00000
  O2 O 0.82488 0.17512 0.55447 1.00000
  O3 O 0.30318 0.28854 0.99945 1.00000
  O4 O 0.71146 0.69682 0.99945 1.00000
  O5 O 0.70948 0.68578 0.52266 1.00000
  O6 O 0.31422 0.29052 0.52266 1.00000
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