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Te(WO4)2

Alexandria ALEX

Alex-ID: agm005508447 · 空间群: P1 (#1)

基础信息

化学式
Te(WO4)2
Alex-ID
agm005508447
元素数
3
位点数
11
空间群
P1 (#1)
晶系
triclinic
体积
160.83
ų
晶胞参数 a
5.1505
Å
晶胞参数 b
7.2472
Å
晶胞参数 c
6.1116
Å
α 角
127.88
°
β 角
89.62
°
γ 角
111.03
°

组成

元素组成(原子分数)
组成信息
化学式
Te(WO4)2
Te
1.00 · 9.1%
W
2.00 · 18.2%
O
8.00 · 72.7%

能量与稳定性

凸包上方能量
0.1098
eV/atom
形成能
-1.8763
eV/atom
校正后总能量
-89.3534
eV
原始总能量
-75.0331
eV

电子结构

间接带隙
2.7610
eV
直接带隙
2.8356
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C8_166_spg2

分解产物

WO3 TeO2

计算时间

2023-03-15 12:00:38.950752

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: agm005508447).

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 agm005508447
data_agm005508447
_cell_length_a     5.15048
_cell_length_b     7.24721
_cell_length_c     6.11158
_cell_angle_alpha  127.87880
_cell_angle_beta   89.62298
_cell_angle_gamma  111.03259
_cell_volume       160.83337
_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
  Te1 Te 0.95409 0.04351 0.18798 1.00000
  W1 W 0.75014 0.60313 0.39634 1.00000
  W2 W 0.20111 0.58152 0.05284 1.00000
  O1 O 0.72885 0.84020 0.78000 1.00000
  O2 O 0.73901 0.35676 0.39869 1.00000
  O3 O 0.66650 0.82603 0.24631 1.00000
  O4 O 0.80771 0.39435 0.98228 1.00000
  O5 O 0.17985 0.84099 0.04971 1.00000
  O6 O 0.21615 0.35915 0.69035 1.00000
  O7 O 0.34024 0.44400 0.19912 1.00000
  O8 O 0.14130 0.80698 0.47200 1.00000
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