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Tb3Tl(TeO3)4

Alexandria ALEX

Alex-ID: agm004707652 · 空间群: R32 (#155)

基础信息

化学式
Tb3Tl(TeO3)4
Alex-ID
agm004707652
元素数
4
位点数
20
空间群
R32 (#155)
晶系
trigonal
体积
357.27
ų
晶胞参数 a
7.8694
Å
晶胞参数 b
7.8694
Å
晶胞参数 c
7.8694
Å
α 角
110.69
°
β 角
110.69
°
γ 角
110.69
°

组成

元素组成(原子分数)
组成信息
化学式
Tb3Tl(TeO3)4
Tb
3.00 · 15.0%
Tl
1.00 · 5.0%
Te
4.00 · 20.0%
O
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.3403
eV/atom
形成能
-2.0852
eV/atom
校正后总能量
-130.0320
eV
原始总能量
-121.6046
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.2605
eV
费米能级态密度
4.0383
总磁矩
0.0004
μB

其他信息

原型 ID

AB3C4D12_99_spg155

分解产物

Tl2TeO3 Tb6TeO12 Tb2Te4O11 Tl2Te

计算时间

2022-07-14 10:22:05.028052

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: agm004707652).

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 agm004707652
data_agm004707652
_cell_length_a     7.86936
_cell_length_b     7.86936
_cell_length_c     7.86936
_cell_angle_alpha  110.68615
_cell_angle_beta   110.68615
_cell_angle_gamma  110.68615
_cell_volume       357.27411
_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
  Tb1 Tb 0.55997 0.44003 0.00000 1.00000
  Tb2 Tb 0.44003 0.00000 0.55997 1.00000
  Tb3 Tb 0.00000 0.55997 0.44003 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.94271 0.05729 0.50000 1.00000
  Te2 Te 0.05729 0.50000 0.94271 1.00000
  Te3 Te 0.50000 0.94271 0.05729 1.00000
  Te4 Te 0.50000 0.50000 0.50000 1.00000
  O1 O 0.50000 0.33744 0.66256 1.00000
  O2 O 0.90233 0.50000 0.09767 1.00000
  O3 O 0.09767 0.90233 0.50000 1.00000
  O4 O 0.50000 0.09767 0.90233 1.00000
  O5 O 0.32466 0.85057 0.20739 1.00000
  O6 O 0.20739 0.32466 0.85057 1.00000
  O7 O 0.85057 0.20739 0.32466 1.00000
  O8 O 0.67534 0.79261 0.14943 1.00000
  O9 O 0.14943 0.67534 0.79261 1.00000
  O10 O 0.79261 0.14943 0.67534 1.00000
  O11 O 0.66256 0.50000 0.33744 1.00000
  O12 O 0.33744 0.66256 0.50000 1.00000
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