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KDyTeO4

Alexandria ALEX

Alex-ID: agm005049802 · 空间群: P2_1/m (#11)

Alexandria Database API

基础信息

化学式
KDyTeO4
Alex-ID
agm005049802
元素数
4
位点数
14
空间群
P2_1/m (#11)
晶系
monoclinic
体积
264.66
ų
晶胞参数 a
5.8810
Å
晶胞参数 b
6.0229
Å
晶胞参数 c
8.2104
Å
α 角
90.00
°
β 角
114.49
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
KDyTeO4
K
2.00 · 14.3%
Dy
2.00 · 14.3%
Te
2.00 · 14.3%
O
8.00 · 57.1%

能量与稳定性

凸包上方能量
0.1285
eV/atom
形成能
-2.4657
eV/atom
校正后总能量
-91.8807
eV
原始总能量
-86.2624
eV

电子结构

间接带隙
2.4738
eV
直接带隙
2.6430
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD4_629_spg11

分解产物

Dy6TeO12 K2Te2O5 K2TeO3 Te

计算时间

2022-07-16 03:22:20.063626

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: agm005049802).

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 agm005049802
data_agm005049802
_cell_length_a     5.88097
_cell_length_b     6.02287
_cell_length_c     8.21040
_cell_angle_alpha  90.00000
_cell_angle_beta   114.48541
_cell_angle_gamma  90.00000
_cell_volume       264.66118
_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 0.42589 0.75000 0.85059 1.00000
  K2 K 0.57411 0.25000 0.14941 1.00000
  Dy1 Dy 0.79393 0.75000 0.46126 1.00000
  Dy2 Dy 0.20607 0.25000 0.53874 1.00000
  Te1 Te 0.17081 0.75000 0.25311 1.00000
  Te2 Te 0.82919 0.25000 0.74689 1.00000
  O1 O 0.00280 0.49006 0.66966 1.00000
  O2 O 0.99720 0.99006 0.33034 1.00000
  O3 O 0.99720 0.50994 0.33034 1.00000
  O4 O 0.00280 0.00994 0.66966 1.00000
  O5 O 0.47430 0.75000 0.19034 1.00000
  O6 O 0.52570 0.25000 0.80966 1.00000
  O7 O 0.42485 0.75000 0.49629 1.00000
  O8 O 0.57515 0.25000 0.50371 1.00000
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