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Rb2TeO3

Alexandria ALEX

Alex-ID: agm005698904 · 空间群: P6_3/mcm (#193)

Alexandria Database API

基础信息

化学式
Rb2TeO3
Alex-ID
agm005698904
元素数
3
位点数
12
空间群
P6_3/mcm (#193)
晶系
hexagonal
体积
265.88
ų
晶胞参数 a
6.6934
Å
晶胞参数 b
6.6952
Å
晶胞参数 c
6.8502
Å
α 角
90.00
°
β 角
90.00
°
γ 角
119.99
°

组成

元素组成（原子分数）
组成信息
化学式
Rb2TeO3
Rb
4.00 · 33.3%
Te
2.00 · 16.7%
O
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.2885
eV/atom
形成能
-1.5587
eV/atom
校正后总能量
-58.6070
eV
原始总能量
-54.3933
eV

电子结构

间接带隙
0.3809
eV
直接带隙
0.3809
eV
费米能级态密度
0.1441
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_91_spg193

分解产物

Rb2TeO3

计算时间

2023-08-29 18:58:53.358392

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: agm005698904).

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 agm005698904
data_agm005698904
_cell_length_a     6.69344
_cell_length_b     6.69524
_cell_length_c     6.85017
_cell_angle_alpha  89.99997
_cell_angle_beta   89.99999
_cell_angle_gamma  119.99191
_cell_volume       265.87831
_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 0.33333 0.66665 0.49998 1.00000
  Rb2 Rb 0.33332 0.66665 0.99998 1.00000
  Rb3 Rb 0.66668 0.33335 0.00002 1.00000
  Rb4 Rb 0.66667 0.33335 0.50002 1.00000
  Te1 Te 0.00008 1.00000 0.25000 1.00000
  Te2 Te 0.99992 0.00000 0.75000 1.00000
  O1 O 0.71058 0.00000 0.75000 1.00000
  O2 O 0.28942 1.00000 0.25000 1.00000
  O3 O 0.99977 0.71063 0.75000 1.00000
  O4 O 0.28915 0.28938 0.75000 1.00000
  O5 O 0.71085 0.71062 0.25000 1.00000
  O6 O 0.00023 0.28937 0.25000 1.00000
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