Rb4Sb2O5

Alexandria ALEX

Alex-ID: agm005508448 · 空间群: Amm2 (#38)

Alexandria Database API

基础信息

化学式

Rb4Sb2O5

Alex-ID

agm005508448

元素数

位点数

空间群

Amm2 (#38)

晶系

orthorhombic

体积

267.00

Å³

晶胞参数 a

10.1099

晶胞参数 b

10.1099

晶胞参数 c

6.7104

α 角

90.00

β 角

90.00

γ 角

157.09

组成

元素组成（原子分数）

组成信息

化学式

Rb4Sb2O5

4.00 · 36.4%

2.00 · 18.2%

5.00 · 45.5%

能量与稳定性

凸包上方能量

0.0947

eV/atom

形成能

-1.7407

eV/atom

校正后总能量

-56.0534

原始总能量

-52.5420

电子结构

间接带隙

1.1188

直接带隙

1.2965

费米能级态密度

-0.0212

总磁矩

0.0000

μB

其他信息

原型 ID

A2B4C5_120_spg38

分解产物

Rb4Sb2O5

计算时间

2023-03-15 10:41:13.075019

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: agm005508448).

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 agm005508448
data_agm005508448
_cell_length_a     10.10985
_cell_length_b     10.10985
_cell_length_c     6.71040
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  157.08933
_cell_volume       267.00371
_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 0.90839 0.09161 0.50000 1.00000
  Rb2 Rb 0.09259 0.90741 0.00000 1.00000
  Rb3 Rb 0.23733 0.76267 0.50000 1.00000
  Rb4 Rb 0.76028 0.23972 0.00000 1.00000
  Sb1 Sb 0.58977 0.41023 0.50000 1.00000
  Sb2 Sb 0.41132 0.58868 0.00000 1.00000
  O1 O 0.65262 0.34738 0.27736 1.00000
  O2 O 0.34826 0.65174 0.22179 1.00000
  O3 O 0.65262 0.34738 0.72264 1.00000
  O4 O 0.34826 0.65174 0.77821 1.00000
  O5 O 0.05477 0.94523 0.50000 1.00000

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