Rb12TeO6

Alexandria ALEX

Alex-ID: agm006104530 · 空间群: R-3 (#148)

Alexandria Database API

基础信息

化学式

Rb12TeO6

Alex-ID

agm006104530

元素数

位点数

空间群

R-3 (#148)

晶系

trigonal

体积

626.93

Å³

晶胞参数 a

9.5591

晶胞参数 b

9.2674

晶胞参数 c

9.2674

α 角

71.18

β 角

69.89

γ 角

110.11

组成

元素组成（原子分数）

组成信息

化学式

Rb12TeO6

12.00 · 63.2%

1.00 · 5.3%

6.00 · 31.6%

能量与稳定性

凸包上方能量

0.1095

eV/atom

形成能

-1.1028

eV/atom

校正后总能量

-65.4551

原始总能量

-61.2413

电子结构

间接带隙

0.0000

直接带隙

0.0002

费米能级态密度

7.8460

总磁矩

2.0000

μB

其他信息

原型 ID

AB6C12_0_spg204

分解产物

Rb4TeO5 Rb10Te2O3 Rb2O

计算时间

2023-08-26 07:34:58.347624

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: agm006104530).

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 agm006104530
data_agm006104530
_cell_length_a     9.55910
_cell_length_b     9.26735
_cell_length_c     9.26735
_cell_angle_alpha  71.17527
_cell_angle_beta   69.88977
_cell_angle_gamma  110.11022
_cell_volume       626.93207
_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 0.49389 0.83873 0.34604 1.00000
  Rb2 Rb 0.65516 0.81523 0.83873 1.00000
  Rb3 Rb 0.83993 0.34604 0.81523 1.00000
  Rb4 Rb 0.50611 0.16127 0.65396 1.00000
  Rb5 Rb 0.34484 0.18477 0.16127 1.00000
  Rb6 Rb 0.16007 0.65396 0.18477 1.00000
  Rb7 Rb 0.34318 0.49465 0.84913 1.00000
  Rb8 Rb 0.80770 0.15087 0.34377 1.00000
  Rb9 Rb 0.15147 0.34377 0.50535 1.00000
  Rb10 Rb 0.65682 0.50535 0.15087 1.00000
  Rb11 Rb 0.19230 0.84913 0.65623 1.00000
  Rb12 Rb 0.84853 0.65623 0.49465 1.00000
  Te1 Te 0.00000 0.00000 0.00000 1.00000
  O1 O 0.36028 0.50249 0.14912 1.00000
  O2 O 0.14221 0.65161 0.49751 1.00000
  O3 O 0.49060 0.85088 0.65161 1.00000
  O4 O 0.63972 0.49751 0.85088 1.00000
  O5 O 0.85779 0.34839 0.50249 1.00000
  O6 O 0.50940 0.14912 0.34839 1.00000

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