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Ho(TeO3)2

Alexandria ALEX

Alex-ID: agm005653597 · 空间群: C2/c (#15)

基础信息

化学式
Ho(TeO3)2
Alex-ID
agm005653597
元素数
3
位点数
18
空间群
C2/c (#15)
晶系
monoclinic
体积
319.41
ų
晶胞参数 a
7.7419
Å
晶胞参数 b
7.0098
Å
晶胞参数 c
7.0098
Å
α 角
71.22
°
β 角
67.94
°
γ 角
67.94
°

组成

元素组成(原子分数)
组成信息
化学式
Ho(TeO3)2
Ho
2.00 · 11.1%
Te
4.00 · 22.2%
O
12.00 · 66.7%

能量与稳定性

凸包上方能量
0.1639
eV/atom
形成能
-2.1044
eV/atom
校正后总能量
-119.1011
eV
原始总能量
-110.6736
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
4.6511
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C6_3037_spg15

分解产物

Ho2TeO6 TeO2

计算时间

2023-07-09 04:53:38.955476

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: agm005653597).

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 agm005653597
data_agm005653597
_cell_length_a     7.74192
_cell_length_b     7.00976
_cell_length_c     7.00976
_cell_angle_alpha  71.22127
_cell_angle_beta   67.93615
_cell_angle_gamma  67.93617
_cell_volume       319.41236
_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
  Ho1 Ho 0.25000 0.07525 0.92475 1.00000
  Ho2 Ho 0.75000 0.92475 0.07525 1.00000
  Te1 Te 0.23365 0.66937 0.72166 1.00000
  Te2 Te 0.26635 0.27834 0.33063 1.00000
  Te3 Te 0.76635 0.33063 0.27834 1.00000
  Te4 Te 0.73365 0.72166 0.66937 1.00000
  O1 O 0.51040 0.61623 0.72854 1.00000
  O2 O 0.98960 0.27146 0.38377 1.00000
  O3 O 0.48960 0.38377 0.27146 1.00000
  O4 O 0.01040 0.72854 0.61623 1.00000
  O5 O 0.72751 0.88460 0.39966 1.00000
  O6 O 0.77249 0.60034 0.11540 1.00000
  O7 O 0.27249 0.11540 0.60034 1.00000
  O8 O 0.22751 0.39966 0.88460 1.00000
  O9 O 0.10015 0.82102 0.94307 1.00000
  O10 O 0.39985 0.05693 0.17898 1.00000
  O11 O 0.89985 0.17898 0.05693 1.00000
  O12 O 0.60015 0.94307 0.82102 1.00000
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