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KTe2WO8

Alexandria ALEX

Alex-ID: agm004874552 · 空间群: C2/m (#12)

基础信息

化学式
KTe2WO8
Alex-ID
agm004874552
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
216.19
ų
晶胞参数 a
5.5895
Å
晶胞参数 b
6.4502
Å
晶胞参数 c
7.6987
Å
α 角
61.88
°
β 角
68.71
°
γ 角
64.32
°

组成

元素组成(原子分数)
组成信息
化学式
KTe2WO8
K
1.00 · 8.3%
Te
2.00 · 16.7%
W
1.00 · 8.3%
O
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.4666
eV/atom
形成能
-1.3843
eV/atom
校正后总能量
-76.6155
eV
原始总能量
-66.6461
eV

电子结构

间接带隙
0.9582
eV
直接带隙
1.3336
eV
费米能级态密度
-0.0370
总磁矩
3.0000
μB

其他信息

原型 ID

ABC2D8_328_spg12

分解产物

K(TeO3)2 K2Te(WO4)3 TeO2

计算时间

2023-01-03 18:42:57.682951

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: agm004874552).

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 agm004874552
data_agm004874552
_cell_length_a     5.58945
_cell_length_b     6.45018
_cell_length_c     7.69867
_cell_angle_alpha  61.88416
_cell_angle_beta   68.71457
_cell_angle_gamma  64.32416
_cell_volume       216.18557
_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
  K1 K 0.50000 0.50000 0.50000 1.00000
  Te1 Te 0.29205 0.25588 0.16001 1.00000
  Te2 Te 0.70795 0.74412 0.83999 1.00000
  W1 W 0.00000 0.00000 0.00000 1.00000
  O1 O 0.86753 0.62550 0.63944 1.00000
  O2 O 0.69426 0.51308 0.09840 1.00000
  O3 O 0.13247 0.37450 0.36056 1.00000
  O4 O 0.30574 0.48692 0.90160 1.00000
  O5 O 0.63618 0.01603 0.19933 1.00000
  O6 O 0.36382 0.98397 0.80067 1.00000
  O7 O 0.14845 0.01603 0.19933 1.00000
  O8 O 0.85155 0.98397 0.80067 1.00000
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