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RbTl2TeO8

Alexandria ALEX

Alex-ID: agm004900752 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式
RbTl2TeO8
Alex-ID
agm004900752
元素数
4
位点数
12
空间群
P-1 (#2)
晶系
triclinic
体积
207.67
ų
晶胞参数 a
4.9347
Å
晶胞参数 b
4.9490
Å
晶胞参数 c
8.5313
Å
α 角
88.62
°
β 角
89.76
°
γ 角
85.59
°

组成

元素组成（原子分数）
组成信息
化学式
RbTl2TeO8
Rb
1.00 · 8.3%
Tl
2.00 · 16.7%
Te
1.00 · 8.3%
O
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.1627
eV/atom
形成能
-1.1670
eV/atom
校正后总能量
-62.5114
eV
原始总能量
-56.8930
eV

电子结构

间接带隙
0.0819
eV
直接带隙
0.2123
eV
费米能级态密度
3.3312
总磁矩
1.0337
μB

其他信息

原型 ID

ABC2D8_893_spg12

分解产物

Rb2TeO4 Tl6TeO12 RbO4 Tl2TeO6

计算时间

2023-01-06 01:25:41.771983

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: agm004900752).

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 agm004900752
data_agm004900752
_cell_length_a     4.93469
_cell_length_b     4.94900
_cell_length_c     8.53133
_cell_angle_alpha  88.61686
_cell_angle_beta   89.76148
_cell_angle_gamma  85.59473
_cell_volume       207.67374
_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 0.50000 1.00000
  Tl1 Tl 0.51237 0.51653 0.81965 1.00000
  Tl2 Tl 0.48763 0.48347 0.18035 1.00000
  Te1 Te 0.00000 0.00000 0.00000 1.00000
  O1 O 0.17830 0.80330 0.18587 1.00000
  O2 O 0.71936 0.74866 0.00529 1.00000
  O3 O 0.82702 0.19362 0.18282 1.00000
  O4 O 0.82170 0.19670 0.81413 1.00000
  O5 O 0.28064 0.25134 0.99471 1.00000
  O6 O 0.17298 0.80638 0.81718 1.00000
  O7 O 0.55270 0.59988 0.53851 1.00000
  O8 O 0.44730 0.40012 0.46149 1.00000
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