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Sr4Y2SbRhO12

Alexandria ALEX

Alex-ID: agm011363732 · 空间群: C2/m (#12)

基础信息

化学式
Sr4Y2SbRhO12
Alex-ID
agm011363732
元素数
5
位点数
20
空间群
C2/m (#12)
晶系
monoclinic
体积
286.54
ų
晶胞参数 a
5.8367
Å
晶胞参数 b
5.8303
Å
晶胞参数 c
10.2402
Å
α 角
73.73
°
β 角
73.62
°
γ 角
60.41
°

组成

元素组成(原子分数)
组成信息
化学式
Sr4Y2SbRhO12
Sr
4.00 · 20.0%
Y
2.00 · 10.0%
Sb
1.00 · 5.0%
Rh
1.00 · 5.0%
O
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.0081
eV/atom
形成能
-2.8953
eV/atom
校正后总能量
-148.5617
eV
原始总能量
-140.1342
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0570
eV
费米能级态密度
4.2370
总磁矩
2.0279
μB

其他信息

原型 ID

ABC2D4E12_49_spg12

分解产物

Sr2YRhO6 Sr2YSbO6

计算时间

2024-12-03 18:54:58

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: agm011363732).

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 agm011363732
data_agm011363732
_cell_length_a     5.83670
_cell_length_b     5.83027
_cell_length_c     10.24020
_cell_angle_alpha  73.73197
_cell_angle_beta   73.62398
_cell_angle_gamma  60.40669
_cell_volume       286.54362
_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 0.12745 0.12564 0.12504 1.00000
  Sr2 Sr 0.63508 0.63175 0.61037 1.00000
  Sr3 Sr 0.36492 0.36825 0.38963 1.00000
  Sr4 Sr 0.87255 0.87436 0.87496 1.00000
  Y1 Y 0.74851 0.74876 0.24727 1.00000
  Y2 Y 0.25149 0.25124 0.75273 1.00000
  Sb1 Sb 0.50000 0.50000 0.00000 1.00000
  Rh1 Rh 0.00000 0.00000 0.50000 1.00000
  O1 O 0.92003 0.91369 0.34799 1.00000
  O2 O 0.43437 0.42971 0.83548 1.00000
  O3 O 0.56563 0.57029 0.16452 1.00000
  O4 O 0.07997 0.08631 0.65201 1.00000
  O5 O 0.11642 0.60098 0.08870 1.00000
  O6 O 0.62373 0.10016 0.59655 1.00000
  O7 O 0.37627 0.89984 0.40345 1.00000
  O8 O 0.88358 0.39902 0.91130 1.00000
  O9 O 0.90241 0.37448 0.40106 1.00000
  O10 O 0.40429 0.88150 0.90902 1.00000
  O11 O 0.59571 0.11850 0.09098 1.00000
  O12 O 0.09759 0.62552 0.59894 1.00000
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