Tl2In(WO4)3

Alexandria ALEX

Alex-ID: agm004493571 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式

Tl2In(WO4)3

Alex-ID

agm004493571

元素数

位点数

空间群

R-3m (#166)

晶系

trigonal

体积

298.21

Å³

晶胞参数 a

7.5250

晶胞参数 b

7.5250

晶胞参数 c

7.5250

α 角

59.55

β 角

59.55

γ 角

59.55

组成

元素组成（原子分数）

组成信息

化学式

Tl2In(WO4)3

2.00 · 11.1%

1.00 · 5.6%

3.00 · 16.7%

12.00 · 66.7%

能量与稳定性

凸包上方能量

0.0484

eV/atom

形成能

-1.8864

eV/atom

校正后总能量

-139.8158

原始总能量

-118.3353

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

12.8104

总磁矩

1.0703

μB

其他信息

原型 ID

AB2C3D12_24_spg166

分解产物

Tl(WO3)6 Tl2WO4 Tl2O3 In2O3

计算时间

2022-06-20 17:04:47.640643

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: agm004493571).

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 agm004493571
data_agm004493571
_cell_length_a     7.52502
_cell_length_b     7.52502
_cell_length_c     7.52502
_cell_angle_alpha  59.54801
_cell_angle_beta   59.54801
_cell_angle_gamma  59.54801
_cell_volume       298.21011
_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
  Tl1 Tl 0.65534 0.65534 0.65534 1.00000
  Tl2 Tl 0.34466 0.34466 0.34466 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  W1 W 0.50000 0.00000 0.00000 1.00000
  W2 W 0.00000 0.50000 0.00000 1.00000
  W3 W 0.00000 0.00000 0.50000 1.00000
  O1 O 0.30228 0.30228 0.93722 1.00000
  O2 O 0.92386 0.92386 0.34666 1.00000
  O3 O 0.34666 0.92386 0.92386 1.00000
  O4 O 0.93722 0.30228 0.30228 1.00000
  O5 O 0.92386 0.34666 0.92386 1.00000
  O6 O 0.30228 0.93722 0.30228 1.00000
  O7 O 0.69772 0.69772 0.06278 1.00000
  O8 O 0.07614 0.07614 0.65334 1.00000
  O9 O 0.65334 0.07614 0.07614 1.00000
  O10 O 0.06278 0.69772 0.69772 1.00000
  O11 O 0.07614 0.65334 0.07614 1.00000
  O12 O 0.69772 0.06278 0.69772 1.00000

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