Tl2(WO3)3

Alexandria ALEX

Alex-ID: agm005607124 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

Tl2(WO3)3

Alex-ID

agm005607124

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

579.99

Å³

晶胞参数 a

8.9155

晶胞参数 b

9.1578

晶胞参数 c

9.1578

α 角

117.02

β 角

104.88

γ 角

104.88

组成

元素组成（原子分数）

组成信息

化学式

Tl2(WO3)3

4.00 · 14.3%

6.00 · 21.4%

18.00 · 64.3%

能量与稳定性

凸包上方能量

0.1697

eV/atom

形成能

-1.7515

eV/atom

校正后总能量

-225.4740

原始总能量

-186.7268

电子结构

间接带隙

0.5501

直接带隙

0.5580

费米能级态密度

-0.3320

总磁矩

4.0041

μB

其他信息

原型 ID

A2B3C9_29_spg12

分解产物

Tl(WO3)3 Tl2WO4 WO2

计算时间

2023-06-14 13:15:42.157367

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: agm005607124).

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 agm005607124
data_agm005607124
_cell_length_a     8.91553
_cell_length_b     9.15782
_cell_length_c     9.15782
_cell_angle_alpha  117.01921
_cell_angle_beta   104.88449
_cell_angle_gamma  104.88448
_cell_volume       579.99440
_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 0.21460 0.57270 0.26107 1.00000
  Tl2 Tl 0.78540 0.73893 0.42730 1.00000
  Tl3 Tl 0.78540 0.42730 0.73893 1.00000
  Tl4 Tl 0.21460 0.26107 0.57270 1.00000
  W1 W 0.38245 0.18170 0.18170 1.00000
  W2 W 0.61755 0.81830 0.81830 1.00000
  W3 W 0.70529 0.05100 0.27184 1.00000
  W4 W 0.29471 0.72816 0.94900 1.00000
  W5 W 0.29471 0.94900 0.72816 1.00000
  W6 W 0.70529 0.27184 0.05100 1.00000
  O1 O 0.50000 0.17349 0.82651 1.00000
  O2 O 0.14161 0.52577 0.90461 1.00000
  O3 O 0.14161 0.90461 0.52577 1.00000
  O4 O 0.85839 0.47423 0.09539 1.00000
  O5 O 0.70462 0.68587 0.68587 1.00000
  O6 O 0.29538 0.31413 0.31413 1.00000
  O7 O 0.56747 0.35858 0.18829 1.00000
  O8 O 0.43253 0.81171 0.64142 1.00000
  O9 O 0.43253 0.64142 0.81171 1.00000
  O10 O 0.56747 0.18829 0.35858 1.00000
  O11 O 0.18054 0.75117 0.75117 1.00000
  O12 O 0.74684 0.89108 0.06171 1.00000
  O13 O 0.74684 0.06171 0.89108 1.00000
  O14 O 0.25316 0.10892 0.93829 1.00000
  O15 O 0.25316 0.93829 0.10892 1.00000
  O16 O 0.50000 0.82651 0.17349 1.00000
  O17 O 0.81946 0.24883 0.24883 1.00000
  O18 O 0.85839 0.09539 0.47423 1.00000

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