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Rb4SmY3O8

Alexandria ALEX

Alex-ID: agm044492828 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式
Rb4SmY3O8
Alex-ID
agm044492828
元素数
4
位点数
16
空间群
R-3m (#166)
晶系
trigonal
体积
285.84
ų
晶胞参数 a
7.7431
Å
晶胞参数 b
7.7431
Å
晶胞参数 c
7.7431
Å
α 角
54.46
°
β 角
54.46
°
γ 角
54.46
°

组成

元素组成（原子分数）
组成信息
化学式
Rb4SmY3O8
Rb
4.00 · 25.0%
Sm
1.00 · 6.3%
Y
3.00 · 18.8%
O
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.0034
eV/atom
形成能
-3.0083
eV/atom
校正后总能量
-115.7808
eV
原始总能量
-110.1625
eV

电子结构

间接带隙
3.4942
eV
直接带隙
3.4942
eV
费米能级态密度
0.0000
总磁矩
0.0001
μB

其他信息

原型 ID

AB3C4D8_20_spg12

分解产物

RbSmO2 RbYO2

计算时间

2024-11-02 17:07:25.999005

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: agm044492828).

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 agm044492828
data_agm044492828
_cell_length_a     7.74307
_cell_length_b     7.74307
_cell_length_c     7.74307
_cell_angle_alpha  54.45768
_cell_angle_beta   54.45768
_cell_angle_gamma  54.45768
_cell_volume       285.84228
_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
  Rb1 Rb 0.00000 0.00000 0.00000 1.00000
  Rb2 Rb 0.00000 0.50000 0.50000 1.00000
  Rb3 Rb 0.50000 0.00000 0.50000 1.00000
  Rb4 Rb 0.50000 0.50000 0.00000 1.00000
  Sm1 Sm 0.50000 0.50000 0.50000 1.00000
  Y1 Y 0.00000 0.50000 0.00000 1.00000
  Y2 Y 0.00000 0.00000 0.50000 1.00000
  Y3 Y 0.50000 0.00000 0.00000 1.00000
  O1 O 0.72816 0.72816 0.22061 1.00000
  O2 O 0.72816 0.22061 0.72816 1.00000
  O3 O 0.77468 0.77468 0.77468 1.00000
  O4 O 0.22061 0.72816 0.72816 1.00000
  O5 O 0.77939 0.27184 0.27184 1.00000
  O6 O 0.22532 0.22532 0.22532 1.00000
  O7 O 0.27184 0.77939 0.27184 1.00000
  O8 O 0.27184 0.27184 0.77939 1.00000
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